NP-MRD: Showing NP-Card for 2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,6,8(12),9-pentaen-5-one (NP0317734)

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Record Information

Version

2.0

Created at

2022-09-11 17:46:38 UTC

Updated at

2022-09-11 17:46:38 UTC

NP-MRD ID

NP0317734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,6,8(12),9-pentaen-5-one

Description

2-(3-Bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]Dodeca-1(11),3,6,8(12),9-pentaen-5-one belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group. Based on a literature review very few articles have been published on 2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]Dodeca-1(11),3,6,8(12),9-pentaen-5-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112219462D          

 31 35  0  0  0  0            999 V2000
   -3.4690   -3.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -2.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -2.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -3.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -1.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -3.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -2.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -2.3550    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -0.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -0.9339    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  2  0  0  0  0
  7 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1835    0.5441    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    0.2714   -0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    0.3336    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    0.6470    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    0.7193    2.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    0.4615    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.1193    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -0.2995   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2346   -2.9211   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2004   -1.6359   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607   -1.4661    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   -0.4259   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.4922   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    0.3921   -0.3600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    1.8136   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    2.6178   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    4.0027    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    4.5954   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    3.8126   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    4.5218   -0.5243 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558    2.4244   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -4.1591    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -4.1431    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -2.9035   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -2.8401    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    0.0655   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -0.3395   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    0.4781   -2.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2229    0.0510    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963    1.6508    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    0.8690    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    0.9472    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    0.4939    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447   -3.7910    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7458   -1.2345    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1389   -0.6701   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -2.3977   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    0.4690   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    2.2546   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    4.5545    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    5.7012    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267    1.8832   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -5.1034    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   -5.0730    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -1.3130   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   -0.7224   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    1.1791   -3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  5  6  2  0
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 17  8  1  0
 24 18  1  0
 27  9  1  0
 16 10  1  0
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 12 38  1  0
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 19 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 30 49  1  0
 30 50  1  0
 31 51  1  0
M  END


  Mrv1652309112219462D          

 31 35  0  0  0  0            999 V2000
   -3.4690   -3.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -2.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -2.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -3.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -1.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -3.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -2.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -2.3550    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -0.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -0.9339    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  2  0  0  0  0
  7 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC(C2=C3C4=C(C=CC3=O)C=C(C)C=C4N2C2=CC=CC(Br)=C2)=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C26H20BrNO3/c1-15-11-16-9-10-22(30)25-24(16)21(12-15)28(18-6-3-5-17(27)13-18)26(25)19-7-4-8-23(31-2)20(19)14-29/h3-13,29H,14H2,1-2H3

> <INCHI_KEY>
RLQQGRQEHLXULL-UHFFFAOYSA-N

> <FORMULA>
C26H20BrNO3

> <MOLECULAR_WEIGHT>
474.354

> <EXACT_MASS>
473.062657

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
46.69828871117642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,6,8(12),9-pentaen-5-one

> <JCHEM_LOGP>
5.821855467666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.887408291831388

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.791839197612877

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8718223207980387

> <JCHEM_POLAR_SURFACE_AREA>
51.46

> <JCHEM_REFRACTIVITY>
137.85590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,6,8(12),9-pentaen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.476  -5.642   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.570  -4.396   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.039  -4.557   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.412  -5.964   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.881  -6.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.976  -4.879   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.602  -3.472   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.697  -2.226   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.173  -0.762   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.073   0.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.088   1.675   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.641   2.302   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.887   1.396   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.294   2.023   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.726  -0.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.319  -0.762   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.843  -2.226   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.748  -3.472   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.122  -4.879   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.027  -6.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.559  -5.964   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.185  -4.557   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0       5.717  -4.396   0.000  0.00  0.00          Br+0
HETATM   24  C   UNK     0       3.280  -3.311   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.495   2.302   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.741   1.396   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.580  -0.135   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.825  -1.040   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.134  -3.311   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.760  -1.904   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.292  -1.743   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16    8   18                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18                                                       
CONECT   25   11   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    9   28                                                  
CONECT   28   27                                                            
CONECT   29    7    3   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₀BrNO₃

Average Mass

474.3540 Da

Monoisotopic Mass

473.06266 Da

IUPAC Name

2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,6,8(12),9-pentaen-5-one

Traditional Name

2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,6,8(12),9-pentaen-5-one

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(C2=C3C4=C(C=CC3=O)C=C(C)C=C4N2C2=CC=CC(Br)=C2)=C1CO

InChI Identifier

InChI=1S/C26H20BrNO3/c1-15-11-16-9-10-22(30)25-24(16)21(12-15)28(18-6-3-5-17(27)13-18)26(25)19-7-4-8-23(31-2)20(19)14-29/h3-13,29H,14H2,1-2H3

InChI Key

RLQQGRQEHLXULL-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

2-phenylindoles

Alternative Parents

Substituents

2-phenylindole
1-phenylpyrrole
2-phenylpyrrole
Naphthalene
Isoindolone
Isoindole or derivatives
Phenoxy compound
Methoxybenzene
Aryl ketone
Phenol ether
Benzyl alcohol
Anisole
Halobenzene
Bromobenzene
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Heteroaromatic compound
Vinylogous amide
Pyrrole
Ketone
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Alcohol
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	5.82	ChemAxon
pKa (Strongest Acidic)	14.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	137.86 m³·mol⁻¹	ChemAxon
Polarizability	46.7 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163113085

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,6,8(12),9-pentaen-5-one (NP0317734)

MOL for NP0317734 (2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,6,8(12),9-pentaen-5-one)

3D MOL for NP0317734 (2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,6,8(12),9-pentaen-5-one)

3D SDF for NP0317734 (2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,6,8(12),9-pentaen-5-one)

3D-SDF for NP0317734 (2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,6,8(12),9-pentaen-5-one)

PDB for NP0317734 (2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,6,8(12),9-pentaen-5-one)

3D PDB for NP0317734 (2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,6,8(12),9-pentaen-5-one)

SMILES for NP0317734 (2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,6,8(12),9-pentaen-5-one)

INCHI for NP0317734 (2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,6,8(12),9-pentaen-5-one)

Structure for NP0317734 (2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,6,8(12),9-pentaen-5-one)

3D Structure for NP0317734 (2-(3-bromophenyl)-3-[2-(hydroxymethyl)-3-methoxyphenyl]-10-methyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),3,6,8(12),9-pentaen-5-one)