2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C35H35N3O3 — CID 133175751

IUPAC2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C35H35N3O3/c39-32(24-38-30-21-11-17-27-16-10-20-29(33(27)30)35(38)41)37(23-26-14-6-2-7-15-26)31(22-25-12-4-1-5-13-25)34(40)36-28-18-8-3-9-19-28/h1-2,4-7,10-17,20-21,28,31H,3,8-9,18-19,22-24H2,(H,36,40)
InChIKeyJOVLUQDELYAYFT-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.89
Rot. Bonds9

About 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133175751) has the molecular formula C35H35N3O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133175751
Molecular FormulaC35H35N3O3
Molecular Weight545.68 g/mol
Exact Mass545.27
IUPAC Name2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C35H35N3O3/c39-32(24-38-30-21-11-17-27-16-10-20-29(33(27)30)35(38)41)37(23-26-14-6-2-7-15-26)31(22-25-12-4-1-5-13-25)34(40)36-28-18-8-3-9-19-28/h1-2,4-7,10-17,20-21,28,31H,3,8-9,18-19,22-24H2,(H,36,40)
InChIKeyJOVLUQDELYAYFT-UHFFFAOYSA-N
XLogP5.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
CID 100525524
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
CID 133212458
N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
CID 133263854
(2S)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100545991
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100620969
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100597621
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 132621076
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
CID 100552601
2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide
CID 132619008
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100579138
2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622592
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132619267

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133175751) is 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is JOVLUQDELYAYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O3/c39-32(24-38-30-21-11-17-27-16-10-20-29(33(27)30)35(38)41)37(23-26-14-6-2-7-15-26)31(22-25-12-4-1-5-13-25)34(40)36-28-18-8-3-9-19-28/h1-2,4-7,10-17,20-21,28,31H,3,8-9,18-19,22-24H2,(H,36,40).
What are the key properties of 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 545.68 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133175751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).