13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C26H25NO5 — CID 67109227

IUPAC13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOC(=O)C1=Cc2cc(O)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C26H25NO5/c1-32-26(31)18-11-17-12-19(28)8-10-20(17)24-23(15-5-3-2-4-6-15)21-9-7-16(25(29)30)13-22(21)27(24)14-18/h7-13,15,28H,2-6,14H2,1H3,(H,29,30)
InChIKeyGQLGJFQIYOSZFX-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.33
Rot. Bonds3

About 13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 67109227) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID67109227
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCOC(=O)C1=Cc2cc(O)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C26H25NO5/c1-32-26(31)18-11-17-12-19(28)8-10-20(17)24-23(15-5-3-2-4-6-15)21-9-7-16(25(29)30)13-22(21)27(24)14-18/h7-13,15,28H,2-6,14H2,1H3,(H,29,30)
InChIKeyGQLGJFQIYOSZFX-UHFFFAOYSA-N
XLogP5.33
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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
methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765165
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
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
CID 143427373
dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59682114
13-cyclohexyl-3-hydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11617733
methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143427262
methyl 13-cyclohexyl-3-fluoro-6-[(3S,5R)-3,4,5-trimethylpiperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 16667262
methyl 3-chloro-13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58677114
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143764494

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 67109227) is 13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is COC(=O)C1=Cc2cc(O)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.
What is the InChIKey of 13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is GQLGJFQIYOSZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-32-26(31)18-11-17-12-19(28)8-10-20(17)24-23(15-5-3-2-4-6-15)21-9-7-16(25(29)30)13-22(21)27(24)14-18/h7-13,15,28H,2-6,14H2,1H3,(H,29,30).
What are the key properties of 13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 67109227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).