N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide

C31H34FN3O3 — CID 132621476

About N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide (PubChem CID 132621476) has the molecular formula C31H34FN3O3 and a molecular weight of 515.63 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
• PubChem CID: 132621476
• Molecular Formula: C31H34FN3O3
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.26
• IUPAC Name: N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C31H34FN3O3/c1-2-26(30(37)33-24-10-3-4-11-24)35(20-21-15-17-23(32)18-16-21)28(36)14-7-19-34-27-13-6-9-22-8-5-12-25(29(22)27)31(34)38/h5-6,8-9,12-13,15-18,24,26H,2-4,7,10-11,14,19-20H2,1H3,(H,33,37)
• InChIKey: WUNJPOXBHSWOHK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide?

The IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide (CID 132621476) is N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide.

What is the SMILES notation for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide?

The canonical SMILES for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide?

The InChIKey is WUNJPOXBHSWOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O3/c1-2-26(30(37)33-24-10-3-4-11-24)35(20-21-15-17-23(32)18-16-21)28(36)14-7-19-34-27-13-6-9-22-8-5-12-25(29(22)27)31(34)38/h5-6,8-9,12-13,15-18,24,26H,2-4,7,10-11,14,19-20H2,1H3,(H,33,37).

What are the key properties of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide?

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide has a molecular weight of 515.63 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide is sourced from PubChem (CID 132621476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).