N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide

C35H35N3O3 — CID 133263854

About N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133263854) has the molecular formula C35H35N3O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133263854
• Molecular Formula: C35H35N3O3
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.27
• IUPAC Name: N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccccc1CN(C(=O)CN1C(=O)c2cccc3cccc1c23)C(Cc1ccccc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C35H35N3O3/c1-24-11-5-6-14-27(24)22-37(31(21-25-12-3-2-4-13-25)34(40)36-28-17-7-8-18-28)32(39)23-38-30-20-10-16-26-15-9-19-29(33(26)30)35(38)41/h2-6,9-16,19-20,28,31H,7-8,17-18,21-23H2,1H3,(H,36,40)
• InChIKey: BJKYNUBLNLXHSA-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide (CID 133263854) is N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN1C(=O)c2cccc3cccc1c23)C(Cc1ccccc1)C(=O)NC1CCCC1.

What is the InChIKey of N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

The InChIKey is BJKYNUBLNLXHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O3/c1-24-11-5-6-14-27(24)22-37(31(21-25-12-3-2-4-13-25)34(40)36-28-17-7-8-18-28)32(39)23-38-30-20-10-16-26-15-9-19-29(33(26)30)35(38)41/h2-6,9-16,19-20,28,31H,7-8,17-18,21-23H2,1H3,(H,36,40).

What are the key properties of N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide?

N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 545.68 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133263854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).