N-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide

C28H33N3O2 — CID 118712993

IUPACN-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
SMILESCc1ccc(C)c(N2C(=O)CCc3c(n(C)c4ccccc34)C2C(=O)NC2CCCCC2)c1
InChIInChI=1S/C28H33N3O2/c1-18-13-14-19(2)24(17-18)31-25(32)16-15-22-21-11-7-8-12-23(21)30(3)26(22)27(31)28(33)29-20-9-5-4-6-10-20/h7-8,11-14,17,20,27H,4-6,9-10,15-16H2,1-3H3,(H,29,33)
InChIKeyQZLOIHYCBXSWDN-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.26
Rot. Bonds3

About N-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide

N-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide (PubChem CID 118712993) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
PubChem CID118712993
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC NameN-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
SMILESCc1ccc(C)c(N2C(=O)CCc3c(n(C)c4ccccc34)C2C(=O)NC2CCCCC2)c1
InChIInChI=1S/C28H33N3O2/c1-18-13-14-19(2)24(17-18)31-25(32)16-15-22-21-11-7-8-12-23(21)30(3)26(22)27(31)28(33)29-20-9-5-4-6-10-20/h7-8,11-14,17,20,27H,4-6,9-10,15-16H2,1-3H3,(H,29,33)
InChIKeyQZLOIHYCBXSWDN-UHFFFAOYSA-N
XLogP5.26
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The IUPAC name of N-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide (CID 118712993) is N-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The canonical SMILES for N-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide is Cc1ccc(C)c(N2C(=O)CCc3c(n(C)c4ccccc34)C2C(=O)NC2CCCCC2)c1.
What is the InChIKey of N-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The InChIKey is QZLOIHYCBXSWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-18-13-14-19(2)24(17-18)31-25(32)16-15-22-21-11-7-8-12-23(21)30(3)26(22)27(31)28(33)29-20-9-5-4-6-10-20/h7-8,11-14,17,20,27H,4-6,9-10,15-16H2,1-3H3,(H,29,33).
What are the key properties of N-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
N-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(2,5-dimethylphenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide is sourced from PubChem (CID 118712993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).