N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide

C30H32N4O5 — CID 162261881

About N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide

N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide (PubChem CID 162261881) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
• PubChem CID: 162261881
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3CC(c4ccccc4)CC3C(=O)NC(CC3CCCC3=O)C(O)C#N)cc12
• InChI: InChI=1S/C30H32N4O5/c1-39-28-12-6-10-22-21(28)15-24(32-22)30(38)34-17-20(18-7-3-2-4-8-18)14-25(34)29(37)33-23(27(36)16-31)13-19-9-5-11-26(19)35/h2-4,6-8,10,12,15,19-20,23,25,27,32,36H,5,9,11,13-14,17H2,1H3,(H,33,37)
• InChIKey: ZZIYYUGFVKEEQV-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 135.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

The IUPAC name of N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide (CID 162261881) is N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3CC(c4ccccc4)CC3C(=O)NC(CC3CCCC3=O)C(O)C#N)cc12.

What is the InChIKey of N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

The InChIKey is ZZIYYUGFVKEEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-39-28-12-6-10-22-21(28)15-24(32-22)30(38)34-17-20(18-7-3-2-4-8-18)14-25(34)29(37)33-23(27(36)16-31)13-19-9-5-11-26(19)35/h2-4,6-8,10,12,15,19-20,23,25,27,32,36H,5,9,11,13-14,17H2,1H3,(H,33,37).

What are the key properties of N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162261881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).