13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C31H29NO3S — CID 143764494

IUPAC13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1ccccc1S)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C31H29NO3S/c1-35-23-12-14-25-21(16-23)15-22(24-9-5-6-10-28(24)36)18-32-27-17-20(31(33)34)11-13-26(27)29(30(25)32)19-7-3-2-4-8-19/h5-6,9-17,19,36H,2-4,7-8,18H2,1H3,(H,33,34)
InChIKeyDTPFCSOWIUNXNK-UHFFFAOYSA-N
MW495.64 g/mol
LogP7.91
Rot. Bonds4

About 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 143764494) has the molecular formula C31H29NO3S and a molecular weight of 495.64 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID143764494
Molecular FormulaC31H29NO3S
Molecular Weight495.64 g/mol
Exact Mass495.19
IUPAC Name13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1ccccc1S)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C31H29NO3S/c1-35-23-12-14-25-21(16-23)15-22(24-9-5-6-10-28(24)36)18-32-27-17-20(31(33)34)11-13-26(27)29(30(25)32)19-7-3-2-4-8-19/h5-6,9-17,19,36H,2-4,7-8,18H2,1H3,(H,33,34)
InChIKeyDTPFCSOWIUNXNK-UHFFFAOYSA-N
XLogP7.91
TPSA51.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine
CID 143764495
13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25190007
13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25190011
13-cyclohexyl-3-methoxy-6-[3-morpholin-4-yl-6-(trifluoromethyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25189953
10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59837558
19-cyclohexyl-5-methoxy-9-methyl-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640620
13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 67109227
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 59682115
13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 16667215
methyl 5-[13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-oxazole-4-carboxylate
CID 25211328
1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid
CID 143891906
6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 68613525

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 143764494) is 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is COc1ccc2c(c1)C=C(c1ccccc1S)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is DTPFCSOWIUNXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3S/c1-35-23-12-14-25-21(16-23)15-22(24-9-5-6-10-28(24)36)18-32-27-17-20(31(33)34)11-13-26(27)29(30(25)32)19-7-3-2-4-8-19/h5-6,9-17,19,36H,2-4,7-8,18H2,1H3,(H,33,34).
What are the key properties of 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 495.64 g/mol, XLogP of 7.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 143764494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).