(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one

C34H36BrClN4O3S — CID 59249738

About (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one

(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one (PubChem CID 59249738) has the molecular formula C34H36BrClN4O3S and a molecular weight of 696.11 g/mol. Its IUPAC name is (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one
• PubChem CID: 59249738
• Molecular Formula: C34H36BrClN4O3S
• Molecular Weight: 696.11 g/mol
• Exact Mass: 694.14
• IUPAC Name: (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one
• SMILES: COCCN1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
• InChI: InChI=1S/C34H36BrClN4O3S/c1-23-3-10-27(11-4-23)44-34(33(42)39-15-13-38(14-16-39)17-18-43-2)20-31(41)40(22-24-5-7-25(35)8-6-24)32(34)29-21-37-30-19-26(36)9-12-28(29)30/h3-12,19,21,32,37H,13-18,20,22H2,1-2H3/t32-,34-/m0/s1
• InChIKey: JVMPIBFMFDPIEX-TWJUONSBSA-N
• XLogP: 6.69
• TPSA: 68.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.11
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one?

The IUPAC name of (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one (CID 59249738) is (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one.

What is the SMILES notation for (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one?

The canonical SMILES for (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one is COCCN1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.

What is the InChIKey of (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one?

The InChIKey is JVMPIBFMFDPIEX-TWJUONSBSA-N. The full InChI is InChI=1S/C34H36BrClN4O3S/c1-23-3-10-27(11-4-23)44-34(33(42)39-15-13-38(14-16-39)17-18-43-2)20-31(41)40(22-24-5-7-25(35)8-6-24)32(34)29-21-37-30-19-26(36)9-12-28(29)30/h3-12,19,21,32,37H,13-18,20,22H2,1-2H3/t32-,34-/m0/s1.

What are the key properties of (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one?

(4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one has a molecular weight of 696.11 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one is sourced from PubChem (CID 59249738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).