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

C26H28ClN3O2 — CID 91669172

IUPAC2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
SMILESCn1c2c(c3ccccc31)CCC(=O)N(c1ccc(Cl)cc1)C2C(=O)NC1CCCCC1
InChIInChI=1S/C26H28ClN3O2/c1-29-22-10-6-5-9-20(22)21-15-16-23(31)30(19-13-11-17(27)12-14-19)25(24(21)29)26(32)28-18-7-3-2-4-8-18/h5-6,9-14,18,25H,2-4,7-8,15-16H2,1H3,(H,28,32)
InChIKeySLYICTLAWWOXQT-UHFFFAOYSA-N
MW449.98 g/mol
LogP5.30
Rot. Bonds3

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

2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide (PubChem CID 91669172) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
PubChem CID91669172
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
SMILESCn1c2c(c3ccccc31)CCC(=O)N(c1ccc(Cl)cc1)C2C(=O)NC1CCCCC1
InChIInChI=1S/C26H28ClN3O2/c1-29-22-10-6-5-9-20(22)21-15-16-23(31)30(19-13-11-17(27)12-14-19)25(24(21)29)26(32)28-18-7-3-2-4-8-18/h5-6,9-14,18,25H,2-4,7-8,15-16H2,1H3,(H,28,32)
InChIKeySLYICTLAWWOXQT-UHFFFAOYSA-N
XLogP5.30
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide (CID 91669172) is 2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide is Cn1c2c(c3ccccc31)CCC(=O)N(c1ccc(Cl)cc1)C2C(=O)NC1CCCCC1.
What is the InChIKey of 2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The InChIKey is SLYICTLAWWOXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-29-22-10-6-5-9-20(22)21-15-16-23(31)30(19-13-11-17(27)12-14-19)25(24(21)29)26(32)28-18-7-3-2-4-8-18/h5-6,9-14,18,25H,2-4,7-8,15-16H2,1H3,(H,28,32).
What are the key properties of 2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide has a molecular weight of 449.98 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide is sourced from PubChem (CID 91669172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).