(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one

C32H29Cl2FN4O3S — CID 59249743

About (4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one

(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one (PubChem CID 59249743) has the molecular formula C32H29Cl2FN4O3S and a molecular weight of 639.58 g/mol. Its IUPAC name is (4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one
• PubChem CID: 59249743
• Molecular Formula: C32H29Cl2FN4O3S
• Molecular Weight: 639.58 g/mol
• Exact Mass: 638.13
• IUPAC Name: (4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one
• SMILES: CC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1
• InChI: InChI=1S/C32H29Cl2FN4O3S/c1-20(40)37-11-13-38(14-12-37)31(42)32(43-23-5-3-2-4-6-23)17-29(41)39(19-21-7-10-26(34)27(35)15-21)30(32)25-18-36-28-16-22(33)8-9-24(25)28/h2-10,15-16,18,30,36H,11-14,17,19H2,1H3/t30-,32+/m1/s1
• InChIKey: ZHEZCPHOUGETKD-BHYZAODMSA-N
• XLogP: 6.31
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.58
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one (CID 59249743) is (4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one.

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

The canonical SMILES for (4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one is CC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1.

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

The InChIKey is ZHEZCPHOUGETKD-BHYZAODMSA-N. The full InChI is InChI=1S/C32H29Cl2FN4O3S/c1-20(40)37-11-13-38(14-12-37)31(42)32(43-23-5-3-2-4-6-23)17-29(41)39(19-21-7-10-26(34)27(35)15-21)30(32)25-18-36-28-16-22(33)8-9-24(25)28/h2-10,15-16,18,30,36H,11-14,17,19H2,1H3/t30-,32+/m1/s1.

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

(4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one has a molecular weight of 639.58 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 59249743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).