4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide

C32H31Cl2N5O3S — CID 59249705

IUPAC4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)N3CCN(C(N)=O)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C32H31Cl2N5O3S/c1-20-2-9-24(10-3-20)43-32(30(41)37-12-14-38(15-13-37)31(35)42)17-28(40)39(19-21-4-6-22(33)7-5-21)29(32)26-18-36-27-16-23(34)8-11-25(26)27/h2-11,16,18,29,36H,12-15,17,19H2,1H3,(H2,35,42)/t29-,32-/m0/s1
InChIKeyIUFLWYHCRXKXKK-NYDCQLBNSA-N
MW636.61 g/mol
LogP6.01
Rot. Bonds6

About 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide

4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide (PubChem CID 59249705) has the molecular formula C32H31Cl2N5O3S and a molecular weight of 636.61 g/mol. Its IUPAC name is 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
PubChem CID59249705
Molecular FormulaC32H31Cl2N5O3S
Molecular Weight636.61 g/mol
Exact Mass635.15
IUPAC Name4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)N3CCN(C(N)=O)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C32H31Cl2N5O3S/c1-20-2-9-24(10-3-20)43-32(30(41)37-12-14-38(15-13-37)31(35)42)17-28(40)39(19-21-4-6-22(33)7-5-21)29(32)26-18-36-27-16-23(34)8-11-25(26)27/h2-11,16,18,29,36H,12-15,17,19H2,1H3,(H2,35,42)/t29-,32-/m0/s1
InChIKeyIUFLWYHCRXKXKK-NYDCQLBNSA-N
XLogP6.01
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.61
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide (CID 59249705) is 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide is Cc1ccc(S[C@@]2(C(=O)N3CCN(C(N)=O)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The InChIKey is IUFLWYHCRXKXKK-NYDCQLBNSA-N. The full InChI is InChI=1S/C32H31Cl2N5O3S/c1-20-2-9-24(10-3-20)43-32(30(41)37-12-14-38(15-13-37)31(35)42)17-28(40)39(19-21-4-6-22(33)7-5-21)29(32)26-18-36-27-16-23(34)8-11-25(26)27/h2-11,16,18,29,36H,12-15,17,19H2,1H3,(H2,35,42)/t29-,32-/m0/s1.
What are the key properties of 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 636.61 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 59249705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).