NP-MRD: Showing NP-Card for 7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol (NP0216492)

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Record Information

Version

2.0

Created at

2022-09-05 16:29:05 UTC

Updated at

2022-09-05 16:29:05 UTC

NP-MRD ID

NP0216492

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol

Description

7-Bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-4-ol belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. 7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol is found in Flustra foliacea. 7-Bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-4-ol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191515252D          

 45 50  0  0  0  0            999 V2000
    6.5803    2.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0824    1.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449    0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169   -0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9567   -1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669   -1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3068   -1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    2.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0375    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 32 33  1  0  0  0  0
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 36 37  2  0  0  0  0
 24 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
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 41 42  2  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
  5 45  1  0  0  0  0
 18 45  1  0  0  0  0
M  END

     RDKit          3D

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 24 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 37 91  1  1
 38 92  1  0
 15 65  1  0
 13 63  1  0
 13 64  1  0
 11 62  1  6
 10 59  1  0
 10 60  1  0
 10 61  1  0
  8 57  1  0
  8 58  1  0
  7 55  1  0
  7 56  1  0
 44 95  1  0
 43 94  1  0
 40 93  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  5 54  1  0
  2 48  1  0
  1 46  1  0
  1 47  1  0
 21 66  1  0
M  END


  Mrv1533004191515252D          

 45 50  0  0  0  0            999 V2000
    6.5803    2.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0824    1.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449    0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169   -0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9567   -1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669   -1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3068   -1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    2.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    2.7677    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    0.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -1.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    3.1028    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 37  1  0  0  0  0
 31 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
  5 45  1  0  0  0  0
 18 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CCC2(CC=C(C)CCC=C(C)C)C1NC1=C(Br)C=C(CN3C4N(C)CCC4(C4=CC=C(Br)C=C34)C(C)(C)C=C)C(O)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C38H50Br2N4O/c1-9-36(5,6)38-18-20-43(8)35(38)44(30-22-27(39)13-14-28(30)38)23-26-21-29(40)32-31(33(26)45)37(17-19-42(7)34(37)41-32)16-15-25(4)12-10-11-24(2)3/h9,11,13-15,21-22,34-35,41,45H,1,10,12,16-20,23H2,2-8H3

> <INCHI_KEY>
DNDQVXIUZMCVPG-UHFFFAOYSA-N

> <FORMULA>
C38H50Br2N4O

> <MOLECULAR_WEIGHT>
738.653

> <EXACT_MASS>
736.235138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
75.69684802022984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-4-ol

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
9.867260077999997

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.426833191369616

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.441144242134529

> <JCHEM_PKA_STRONGEST_BASIC>
6.3704186187391425

> <JCHEM_POLAR_SURFACE_AREA>
41.980000000000004

> <JCHEM_REFRACTIVITY>
200.20229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2H,3H,8aH-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      12.283   4.491   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      11.354   3.263   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      11.801   1.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.537   0.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.309   1.839   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.805   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.812  -0.781   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.325  -0.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.829   0.965   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.332  -1.655   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.845  -1.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.853  -2.529   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.365  -2.238   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.373  -3.403   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.870  -0.784   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.814   3.294   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.586   4.223   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.323   3.343   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.823   3.693   0.000  0.00  0.00           C+0
HETATM   20 Br   UNK     0       5.376   5.166   0.000  0.00  0.00          Br+0
HETATM   21  C   UNK     0       4.770   2.569   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.217   1.095   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.164  -0.029   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.665   0.321   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.500  -0.687   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.150  -2.186   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.158  -3.351   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.384  -2.317   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.983  -0.898   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.182   0.109   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.532   1.609   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.349   2.873   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.305   4.267   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.840   4.398   0.000  0.00  0.00           C+0
HETATM   35 Br   UNK     0       2.494   5.792   0.000  0.00  0.00          Br+0
HETATM   36  C   UNK     0       2.720   3.134   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.066   1.740   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.136   0.906   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.340   2.224   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.933  -0.413   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.455   1.702   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.803   0.958   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.717   0.745   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.164  -0.728   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.770   1.869   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16   45                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    5    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   45                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31   38                                             
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   24   31                                                  
CONECT   38   30   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41                                                            
CONECT   43   22   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    5   18                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀Br₂N₄O

Average Mass

738.6530 Da

Monoisotopic Mass

736.23514 Da

IUPAC Name

7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-4-ol

Traditional Name

7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2H,3H,8aH-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2H,3H,8H,8aH-pyrrolo[2,3-b]indol-4-ol

CAS Registry Number

Not Available

SMILES

CN1CCC2(CC=C(C)CCC=C(C)C)C1NC1=C(Br)C=C(CN3C4N(C)CCC4(C4=CC=C(Br)C=C34)C(C)(C)C=C)C(O)=C21

InChI Identifier

InChI=1S/C38H50Br2N4O/c1-9-36(5,6)38-18-20-43(8)35(38)44(30-22-27(39)13-14-28(30)38)23-26-21-29(40)32-31(33(26)45)37(17-19-42(7)34(37)41-32)16-15-25(4)12-10-11-24(2)3/h9,11,13-15,21-22,34-35,41,45H,1,10,12,16-20,23H2,2-8H3

InChI Key

DNDQVXIUZMCVPG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Flustra foliacea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Aromatic monoterpenoid
Monoterpenoid
Indole
Dihydroindole
4-halophenol
Dialkylarylamine
4-bromophenol
Phenol
Aryl bromide
Aryl halide
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Pyrrole
Azacycle
Organonitrogen compound
Organobromide
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.64	ALOGPS
logP	9.87	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	6.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	200.2 m³·mol⁻¹	ChemAxon
Polarizability	75.7 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75069122

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol (NP0216492)

MOL for NP0216492 (7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

3D MOL for NP0216492 (7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

3D SDF for NP0216492 (7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

3D-SDF for NP0216492 (7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

PDB for NP0216492 (7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

3D PDB for NP0216492 (7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

SMILES for NP0216492 (7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

INCHI for NP0216492 (7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

Structure for NP0216492 (7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)

3D Structure for NP0216492 (7-bromo-5-{[6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2h,3h,8ah-pyrrolo[2,3-b]indol-8-yl]methyl}-3a-(3,7-dimethylocta-2,6-dien-1-yl)-1-methyl-2h,3h,8h,8ah-pyrrolo[2,3-b]indol-4-ol)