(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one

C35H32Cl2N6O2S — CID 59249773

About (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one

(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one (PubChem CID 59249773) has the molecular formula C35H32Cl2N6O2S and a molecular weight of 671.65 g/mol. Its IUPAC name is (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
• PubChem CID: 59249773
• Molecular Formula: C35H32Cl2N6O2S
• Molecular Weight: 671.65 g/mol
• Exact Mass: 670.17
• IUPAC Name: (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
• SMILES: Cc1ccc(S[C@@]2(C(=O)N3CCN(c4ncccn4)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
• InChI: InChI=1S/C35H32Cl2N6O2S/c1-23-3-10-27(11-4-23)46-35(33(45)41-15-17-42(18-16-41)34-38-13-2-14-39-34)20-31(44)43(22-24-5-7-25(36)8-6-24)32(35)29-21-40-30-19-26(37)9-12-28(29)30/h2-14,19,21,32,40H,15-18,20,22H2,1H3/t32-,35-/m0/s1
• InChIKey: FQLJZOMTJUHITD-SHUZPENHSA-N
• XLogP: 6.93
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.65
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?

The IUPAC name of (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one (CID 59249773) is (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one.

What is the SMILES notation for (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?

The canonical SMILES for (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one is Cc1ccc(S[C@@]2(C(=O)N3CCN(c4ncccn4)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.

What is the InChIKey of (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?

The InChIKey is FQLJZOMTJUHITD-SHUZPENHSA-N. The full InChI is InChI=1S/C35H32Cl2N6O2S/c1-23-3-10-27(11-4-23)46-35(33(45)41-15-17-42(18-16-41)34-38-13-2-14-39-34)20-31(44)43(22-24-5-7-25(36)8-6-24)32(35)29-21-40-30-19-26(37)9-12-28(29)30/h2-14,19,21,32,40H,15-18,20,22H2,1H3/t32-,35-/m0/s1.

What are the key properties of (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?

(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 671.65 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 59249773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).