(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one

C35H37Cl2N3O3S — CID 159819506

About (4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one

(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one (PubChem CID 159819506) has the molecular formula C35H37Cl2N3O3S and a molecular weight of 650.67 g/mol. Its IUPAC name is (4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one
• PubChem CID: 159819506
• Molecular Formula: C35H37Cl2N3O3S
• Molecular Weight: 650.67 g/mol
• Exact Mass: 649.19
• IUPAC Name: (4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one
• SMILES: Cc1cc(Cl)ccc1CN1C(=O)C[C@](Sc2ccccc2)(C(=O)CCCCN2CCOCC2)[C@@H]1c1c[nH]c2cc(Cl)ccc12
• InChI: InChI=1S/C35H37Cl2N3O3S/c1-24-19-26(36)11-10-25(24)23-40-33(42)21-35(44-28-7-3-2-4-8-28,32(41)9-5-6-14-39-15-17-43-18-16-39)34(40)30-22-38-31-20-27(37)12-13-29(30)31/h2-4,7-8,10-13,19-20,22,34,38H,5-6,9,14-18,21,23H2,1H3/t34-,35-/m0/s1
• InChIKey: BJNHVWPBTCMAFP-PXLJZGITSA-N
• XLogP: 7.86
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.67
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one?

The IUPAC name of (4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one (CID 159819506) is (4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one.

What is the SMILES notation for (4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one?

The canonical SMILES for (4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one is Cc1cc(Cl)ccc1CN1C(=O)C[C@](Sc2ccccc2)(C(=O)CCCCN2CCOCC2)[C@@H]1c1c[nH]c2cc(Cl)ccc12.

What is the InChIKey of (4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one?

The InChIKey is BJNHVWPBTCMAFP-PXLJZGITSA-N. The full InChI is InChI=1S/C35H37Cl2N3O3S/c1-24-19-26(36)11-10-25(24)23-40-33(42)21-35(44-28-7-3-2-4-8-28,32(41)9-5-6-14-39-15-17-43-18-16-39)34(40)30-22-38-31-20-27(37)12-13-29(30)31/h2-4,7-8,10-13,19-20,22,34,38H,5-6,9,14-18,21,23H2,1H3/t34-,35-/m0/s1.

What are the key properties of (4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one?

(4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one has a molecular weight of 650.67 g/mol, XLogP of 7.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chloro-2-methylphenyl)methyl]-4-(5-morpholin-4-ylpentanoyl)-4-phenylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 159819506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).