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

C25H22N2O2 — CID 68613525

IUPAC6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESN#CC1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C25H22N2O2/c26-14-16-12-18-8-4-5-9-20(18)24-23(17-6-2-1-3-7-17)21-11-10-19(25(28)29)13-22(21)27(24)15-16/h4-5,8-13,17H,1-3,6-7,15H2,(H,28,29)
InChIKeyILVNIUCMLABOKR-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.97
Rot. Bonds2

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

6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 68613525) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID68613525
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESN#CC1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C25H22N2O2/c26-14-16-12-18-8-4-5-9-20(18)24-23(17-6-2-1-3-7-17)21-11-10-19(25(28)29)13-22(21)27(24)15-16/h4-5,8-13,17H,1-3,6-7,15H2,(H,28,29)
InChIKeyILVNIUCMLABOKR-UHFFFAOYSA-N
XLogP5.97
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
CID 143427373
13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 58940680
13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 24738893
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143764494
13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 67109227
23-cyclohexyl-16-azapentacyclo[14.7.0.02,7.08,14.017,22]tricosa-1(23),2,4,6,8(14),11,17(22),18,20-nonaene-19-carboxylic acid
CID 143574813
methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765165
13-cyclohexyl-6-oxo-5-propyl-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 71170970
methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143427262
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine
CID 143764495
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25190007

Frequently Asked Questions

What is the IUPAC name of 6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 68613525) is 6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is N#CC1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.
What is the InChIKey of 6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is ILVNIUCMLABOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c26-14-16-12-18-8-4-5-9-20(18)24-23(17-6-2-1-3-7-17)21-11-10-19(25(28)29)13-22(21)27(24)15-16/h4-5,8-13,17H,1-3,6-7,15H2,(H,28,29).
What are the key properties of 6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 68613525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).