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

C28H31N3O6S — CID 59682115

IUPAC13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C28H31N3O6S/c1-30(2)38(35,36)29-27(32)18-9-11-23-24(15-18)31-16-20(28(33)34)13-19-14-21(37-3)10-12-22(19)26(31)25(23)17-7-5-4-6-8-17/h9-15,17H,4-8,16H2,1-3H3,(H,29,32)(H,33,34)
InChIKeyUXCCPFFQHHETTI-UHFFFAOYSA-N
MW537.64 g/mol
LogP4.38
Rot. Bonds6

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

13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid (PubChem CID 59682115) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
PubChem CID59682115
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Name13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIInChI=1S/C28H31N3O6S/c1-30(2)38(35,36)29-27(32)18-9-11-23-24(15-18)31-16-20(28(33)34)13-19-14-21(37-3)10-12-22(19)26(31)25(23)17-7-5-4-6-8-17/h9-15,17H,4-8,16H2,1-3H3,(H,29,32)(H,33,34)
InChIKeyUXCCPFFQHHETTI-UHFFFAOYSA-N
XLogP4.38
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylate
CID 160646009
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71170698
13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
CID 58677000
10-N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-6-N-ethyl-3-methoxy-6-N-(2-methoxyethyl)-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
CID 71037328
13-cyclohexyl-3-methoxy-6-(methylperoxymethyl)-N-sulfamoyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 88915964
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25190183
13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71086097
13-cyclohexyl-N-(dimethylsulfamoyl)-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133858
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-[5-(3-morpholin-4-yl-3-oxopropyl)-1,3-oxazol-2-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 24738410
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-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
CID 58765269
13-cyclohexyl-N-(dimethylaminosulfanyl)-6-[4-(dimethylcarbamoyl)piperidine-1-carbonyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143427605

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid?
The IUPAC name of 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid (CID 59682115) is 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid is COc1ccc2c(c1)C=C(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid?
The InChIKey is UXCCPFFQHHETTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-30(2)38(35,36)29-27(32)18-9-11-23-24(15-18)31-16-20(28(33)34)13-19-14-21(37-3)10-12-22(19)26(31)25(23)17-7-5-4-6-8-17/h9-15,17H,4-8,16H2,1-3H3,(H,29,32)(H,33,34).
What are the key properties of 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid?
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid has a molecular weight of 537.64 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid is sourced from PubChem (CID 59682115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).