NP-MRD: Showing NP-Card for methyl 4'-chloro-1-methyl-2h-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate (NP0313969)

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Record Information

Version

1.0

Created at

2022-09-11 11:49:17 UTC

Updated at

2022-09-11 11:49:18 UTC

NP-MRD ID

NP0313969

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4'-chloro-1-methyl-2h-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate

Description

Spiroindimicin F belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. It was first documented in 2022 (PMID: 35572650). Based on a literature review a significant number of articles have been published on Spiroindimicin F (PMID: 36122165) (PMID: 36122164) (PMID: 36122163) (PMID: 36122162).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112213492D          

 29 34  0  0  0  0            999 V2000
    0.3923   -5.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -5.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -3.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -5.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -3.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -2.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -2.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -1.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574   -1.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -2.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805   -2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195   -2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526   -3.3124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6252   -3.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -3.2931    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 29  2  0  0  0  0
  8 29  1  0  0  0  0
M  END

     RDKit          3D

 47 52  0  0  0  0  0  0  0  0999 V2000
    5.9186    0.8314   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    1.4660   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    0.8688   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   -0.2492   -0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394    1.4885    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    2.6735    0.8099 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    3.0056    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    1.9438    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    1.0061    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.1037   -0.3792 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2172   -0.3213   -1.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -1.7135   -1.9813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -2.3908   -3.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -2.3533   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -3.6613   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -4.0528    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -3.1024    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -1.7648    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -1.4034    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    0.2218   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -0.2357   -0.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    0.6640    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    0.7056    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728    1.7741    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    2.8185    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    4.1927    2.4316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    2.7814    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    1.7177    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    1.4474    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721    0.3950   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655    0.0382    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292    1.5469   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    3.2816    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    3.8875    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    0.3046   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -0.1992   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -2.6585   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -1.7182   -3.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -3.3361   -3.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -4.4215   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -5.0933    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -3.3620    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -1.0605    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -1.1469   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -0.1207    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4548    1.8129    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    3.5954    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  8 29  1  0
 29 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 20 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6  5  1  0
 28 29  1  0
 19 10  1  0
 10  9  1  0
 19 14  1  0
 28 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 34  1  0
  6 33  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
M  END


  Mrv1652309112213492D          

 29 34  0  0  0  0            999 V2000
    0.3923   -5.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -5.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -3.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -5.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -3.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -2.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -2.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -1.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574   -1.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -2.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805   -2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195   -2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526   -3.3124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6252   -3.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -3.2931    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 29  2  0  0  0  0
  8 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2C(=CN1)C1=C(NC3=CC=C(Cl)C=C13)C21CN(C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H18ClN3O2/c1-27-11-23(15-5-3-4-6-17(15)27)19-14(10-25-20(19)22(28)29-2)18-13-9-12(24)7-8-16(13)26-21(18)23/h3-10,25-26H,11H2,1-2H3

> <INCHI_KEY>
UCRJXGBBRBVFCY-UHFFFAOYSA-N

> <FORMULA>
C23H18ClN3O2

> <MOLECULAR_WEIGHT>
403.87

> <EXACT_MASS>
403.1087545

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
43.655286683797165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4'-chloro-1-methyl-1,2-dihydro-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0^{2,7}.0^{11,15}]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate

> <JCHEM_LOGP>
4.431909342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.897245576298982

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.620460286119556

> <JCHEM_PKA_STRONGEST_BASIC>
3.192877309282401

> <JCHEM_POLAR_SURFACE_AREA>
61.120000000000005

> <JCHEM_REFRACTIVITY>
115.24260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4'-chloro-1-methyl-2H-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0^{2,7}.0^{11,15}]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate

> <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       0.732  -9.829   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.271  -9.756   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.977  -8.388   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.145  -7.092   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.515  -8.315   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.478  -9.517   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.919  -8.973   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.846  -7.434   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.361  -7.028   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.288  -5.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.847  -6.034   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.884  -4.832   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.346  -4.905   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.730  -3.545   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.339  -2.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.433  -0.972   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.919  -1.379   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.310  -2.868   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.215  -3.951   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.728  -4.945   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       7.574  -3.658   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.059  -4.064   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.355  -3.232   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.724  -3.939   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.796  -5.477   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      13.165  -6.183   0.000  0.00  0.00          Cl+0
HETATM   27  C   UNK     0      10.500  -6.309   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.132  -5.603   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.691  -6.147   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11   19   20                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   10                                                  
CONECT   20   10   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28   20    8                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₁₈ClN₃O₂

Average Mass

403.8700 Da

Monoisotopic Mass

403.10875 Da

IUPAC Name

methyl 4'-chloro-1-methyl-1,2-dihydro-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0^{2,7}.0^{11,15}]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate

Traditional Name

methyl 4'-chloro-1-methyl-2H-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0^{2,7}.0^{11,15}]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2C(=CN1)C1=C(NC3=CC=C(Cl)C=C13)C21CN(C)C2=CC=CC=C12

InChI Identifier

InChI=1S/C23H18ClN3O2/c1-27-11-23(15-5-3-4-6-17(15)27)19-14(10-25-20(19)22(28)29-2)18-13-9-12(24)7-8-16(13)26-21(18)23/h3-10,25-26H,11H2,1-2H3

InChI Key

UCRJXGBBRBVFCY-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 indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Pyrrole-2-carboxylic acid or derivatives
Aralkylamine
Benzenoid
Substituted pyrrole
Aryl halide
Aryl chloride
Heteroaromatic compound
Methyl ester
Pyrrole
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen 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	4.43	ChemAxon
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	3.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	115.24 m³·mol⁻¹	ChemAxon
Polarizability	43.66 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

61708540

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156581530

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Orrantia-Borunda E, Acuna-Aguilar LE, Ramirez-Valdespino CA: Nanomaterials for Breast Cancer. 2022 Aug 6. [PubMed:36122165 ]
Tecalco-Cruz AC, Ramirez-Jarquin JO, Zepeda-Cervantes J, Solleiro-Villavicencio H, Abraham-Juarez MJ: Ubiquitin-Specific Peptidase 18: A Multifaceted Protein Participating in Breast Cancer. 2022 Aug 6. [PubMed:36122164 ]
Berg AL, Rowson-Hodel A, Wheeler MR, Hu M, Free SR, Carraway KL III: Engaging the Lysosome and Lysosome-Dependent Cell Death in Cancer. 2022 Aug 6. [PubMed:36122163 ]
Sridhar J, Komati R, Kumar S: Targeting RPS6K1 for Refractory Breast Cancer Therapy. 2022 Aug 6. [PubMed:36122162 ]
Shi S, Cui L, Zhang K, Zeng Q, Li Q, Ma L, Long L, Tian X: Streptomyces marincola sp. nov., a Novel Marine Actinomycete, and Its Biosynthetic Potential of Bioactive Natural Products. Front Microbiol. 2022 Apr 28;13:860308. doi: 10.3389/fmicb.2022.860308. eCollection 2022. [PubMed:35572650 ]
LOTUS database [Link]

Showing NP-Card for methyl 4'-chloro-1-methyl-2h-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate (NP0313969)

MOL for NP0313969 (methyl 4'-chloro-1-methyl-2h-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate)

3D MOL for NP0313969 (methyl 4'-chloro-1-methyl-2h-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate)

3D SDF for NP0313969 (methyl 4'-chloro-1-methyl-2h-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate)

3D-SDF for NP0313969 (methyl 4'-chloro-1-methyl-2h-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate)

PDB for NP0313969 (methyl 4'-chloro-1-methyl-2h-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate)

3D PDB for NP0313969 (methyl 4'-chloro-1-methyl-2h-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate)

SMILES for NP0313969 (methyl 4'-chloro-1-methyl-2h-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate)

INCHI for NP0313969 (methyl 4'-chloro-1-methyl-2h-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate)

Structure for NP0313969 (methyl 4'-chloro-1-methyl-2h-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate)

3D Structure for NP0313969 (methyl 4'-chloro-1-methyl-2h-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12'-carboxylate)