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

C26H27ClFN3O2 — CID 118712991

IUPAC2-(3-chloro-4-fluorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
SMILESCn1c2c(c3ccccc31)CCC(=O)N(c1ccc(F)c(Cl)c1)C2C(=O)NC1CCCCC1
InChIInChI=1S/C26H27ClFN3O2/c1-30-22-10-6-5-9-18(22)19-12-14-23(32)31(17-11-13-21(28)20(27)15-17)25(24(19)30)26(33)29-16-7-3-2-4-8-16/h5-6,9-11,13,15-16,25H,2-4,7-8,12,14H2,1H3,(H,29,33)
InChIKeyNKFLXHGCNCOSHF-UHFFFAOYSA-N
MW467.97 g/mol
LogP5.44
Rot. Bonds3

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

2-(3-chloro-4-fluorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide (PubChem CID 118712991) has the molecular formula C26H27ClFN3O2 and a molecular weight of 467.97 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
PubChem CID118712991
Molecular FormulaC26H27ClFN3O2
Molecular Weight467.97 g/mol
Exact Mass467.18
IUPAC Name2-(3-chloro-4-fluorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
SMILESCn1c2c(c3ccccc31)CCC(=O)N(c1ccc(F)c(Cl)c1)C2C(=O)NC1CCCCC1
InChIInChI=1S/C26H27ClFN3O2/c1-30-22-10-6-5-9-18(22)19-12-14-23(32)31(17-11-13-21(28)20(27)15-17)25(24(19)30)26(33)29-16-7-3-2-4-8-16/h5-6,9-11,13,15-16,25H,2-4,7-8,12,14H2,1H3,(H,29,33)
InChIKeyNKFLXHGCNCOSHF-UHFFFAOYSA-N
XLogP5.44
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.44
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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Related Compounds

1-(2-((4-Chlorophenyl)amino)-2-oxoethyl)-N-(1-isopropylpiperidin-4-YL)-1H-indole-2-carboxamide
CID 6540268
1-[2-(4-chlorophenyl)ethyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801009
1-[(3-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801045
1-{[(3-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 23647200
1-(3-chlorophenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801048
1-[(4-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801076
1-(4-chlorophenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801082
[4-(3-chlorophenyl)piperazin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 4970031
6-(4-Chloro-phenyl)-3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-one
CID 9839168
(2-(2-chloro-6-fluorobenzyl)-1-phenyl-1H-indol-3-yl)(piperazin-1-yl)methanone
CID 44158647
3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-1-(4-phenylamino-piperidin-1-yl)-propan-1-one
CID 44333692
3-(3-Chloro-phenylamino)-4-[1-(3-dimethylamino-propyl)-1H-indol-3-yl]-pyrrole-2,5-dione
CID 44394557

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide (CID 118712991) is 2-(3-chloro-4-fluorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide is Cn1c2c(c3ccccc31)CCC(=O)N(c1ccc(F)c(Cl)c1)C2C(=O)NC1CCCCC1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
The InChIKey is NKFLXHGCNCOSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O2/c1-30-22-10-6-5-9-18(22)19-12-14-23(32)31(17-11-13-21(28)20(27)15-17)25(24(19)30)26(33)29-16-7-3-2-4-8-16/h5-6,9-11,13,15-16,25H,2-4,7-8,12,14H2,1H3,(H,29,33).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide?
2-(3-chloro-4-fluorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide has a molecular weight of 467.97 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-N-cyclohexyl-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide is sourced from PubChem (CID 118712991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).