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

C35H34N2O4 — CID 25190007

IUPAC13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1ccccc1NC(=O)C1CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C35H34N2O4/c1-41-26-14-16-28-24(18-26)17-25(27-9-5-6-10-30(27)36-34(38)22-11-12-22)20-37-31-19-23(35(39)40)13-15-29(31)32(33(28)37)21-7-3-2-4-8-21/h5-6,9-10,13-19,21-22H,2-4,7-8,11-12,20H2,1H3,(H,36,38)(H,39,40)
InChIKeyJDPXTCMNEQJZIY-UHFFFAOYSA-N
MW546.67 g/mol
LogP7.97
Rot. Bonds6

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

13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 25190007) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID25190007
Molecular FormulaC35H34N2O4
Molecular Weight546.67 g/mol
Exact Mass546.25
IUPAC Name13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1ccccc1NC(=O)C1CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C35H34N2O4/c1-41-26-14-16-28-24(18-26)17-25(27-9-5-6-10-30(27)36-34(38)22-11-12-22)20-37-31-19-23(35(39)40)13-15-29(31)32(33(28)37)21-7-3-2-4-8-21/h5-6,9-10,13-19,21-22H,2-4,7-8,11-12,20H2,1H3,(H,36,38)(H,39,40)
InChIKeyJDPXTCMNEQJZIY-UHFFFAOYSA-N
XLogP7.97
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', '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
CID 143764494
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-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25190011
10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59837558
13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 67109227
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
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 59682115
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
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
5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 90868080
methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59013656

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 25190007) is 13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is COc1ccc2c(c1)C=C(c1ccccc1NC(=O)C1CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is JDPXTCMNEQJZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O4/c1-41-26-14-16-28-24(18-26)17-25(27-9-5-6-10-30(27)36-34(38)22-11-12-22)20-37-31-19-23(35(39)40)13-15-29(31)32(33(28)37)21-7-3-2-4-8-21/h5-6,9-10,13-19,21-22H,2-4,7-8,11-12,20H2,1H3,(H,36,38)(H,39,40).
What are the key properties of 13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 546.67 g/mol, XLogP of 7.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 25190007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).