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

C35H32Cl2N6O2S — CID 59249796

IUPAC(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESCc1ccc(S[C@@]2(C(=O)N3CCN(c4cnccn4)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C35H32Cl2N6O2S/c1-23-2-9-27(10-3-23)46-35(34(45)42-16-14-41(15-17-42)31-21-38-12-13-39-31)19-32(44)43(22-24-4-6-25(36)7-5-24)33(35)29-20-40-30-18-26(37)8-11-28(29)30/h2-13,18,20-21,33,40H,14-17,19,22H2,1H3/t33-,35-/m0/s1
InChIKeyWAXKBRCHWUJKKH-LRHLLKFHSA-N
MW671.65 g/mol
LogP6.93
Rot. Bonds7

About (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-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-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one (PubChem CID 59249796) 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-pyrazin-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-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
PubChem CID59249796
Molecular FormulaC35H32Cl2N6O2S
Molecular Weight671.65 g/mol
Exact Mass670.17
IUPAC Name(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESCc1ccc(S[C@@]2(C(=O)N3CCN(c4cnccn4)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C35H32Cl2N6O2S/c1-23-2-9-27(10-3-23)46-35(34(45)42-16-14-41(15-17-42)31-21-38-12-13-39-31)19-32(44)43(22-24-4-6-25(36)7-5-24)33(35)29-20-40-30-18-26(37)8-11-28(29)30/h2-13,18,20-21,33,40H,14-17,19,22H2,1H3/t33-,35-/m0/s1
InChIKeyWAXKBRCHWUJKKH-LRHLLKFHSA-N
XLogP6.93
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.65
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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-pyrazin-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-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one (CID 59249796) is (4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-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-pyrazin-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-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one is Cc1ccc(S[C@@]2(C(=O)N3CCN(c4cnccn4)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-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
The InChIKey is WAXKBRCHWUJKKH-LRHLLKFHSA-N. The full InChI is InChI=1S/C35H32Cl2N6O2S/c1-23-2-9-27(10-3-23)46-35(34(45)42-16-14-41(15-17-42)31-21-38-12-13-39-31)19-32(44)43(22-24-4-6-25(36)7-5-24)33(35)29-20-40-30-18-26(37)8-11-28(29)30/h2-13,18,20-21,33,40H,14-17,19,22H2,1H3/t33-,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-pyrazin-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-pyrazin-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-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 59249796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).