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

C36H33Cl2N5O2S — CID 59249794

About (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyridin-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-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one (PubChem CID 59249794) has the molecular formula C36H33Cl2N5O2S and a molecular weight of 670.67 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-pyridin-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-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
• PubChem CID: 59249794
• Molecular Formula: C36H33Cl2N5O2S
• Molecular Weight: 670.67 g/mol
• Exact Mass: 669.17
• IUPAC Name: (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
• SMILES: Cc1ccc(S[C@@]2(C(=O)N3CCN(c4ccccn4)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
• InChI: InChI=1S/C36H33Cl2N5O2S/c1-24-5-12-28(13-6-24)46-36(35(45)42-18-16-41(17-19-42)32-4-2-3-15-39-32)21-33(44)43(23-25-7-9-26(37)10-8-25)34(36)30-22-40-31-20-27(38)11-14-29(30)31/h2-15,20,22,34,40H,16-19,21,23H2,1H3/t34-,36-/m0/s1
• InChIKey: CGMXAMQTPUXASX-GIWKVKTRSA-N
• XLogP: 7.53
• TPSA: 72.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.67
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-pyridin-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-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one (CID 59249794) is (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyridin-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-pyridin-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-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one is Cc1ccc(S[C@@]2(C(=O)N3CCN(c4ccccn4)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-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?

The InChIKey is CGMXAMQTPUXASX-GIWKVKTRSA-N. The full InChI is InChI=1S/C36H33Cl2N5O2S/c1-24-5-12-28(13-6-24)46-36(35(45)42-18-16-41(17-19-42)32-4-2-3-15-39-32)21-33(44)43(23-25-7-9-26(37)10-8-25)34(36)30-22-40-31-20-27(38)11-14-29(30)31/h2-15,20,22,34,40H,16-19,21,23H2,1H3/t34-,36-/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-pyridin-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-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 670.67 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 59249794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).