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

C33H33Cl2N5O3S — CID 59249749

IUPAC4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C33H33Cl2N5O3S/c1-21-3-10-25(11-4-21)44-33(31(42)38-13-15-39(16-14-38)32(43)36-2)18-29(41)40(20-22-5-7-23(34)8-6-22)30(33)27-19-37-28-17-24(35)9-12-26(27)28/h3-12,17,19,30,37H,13-16,18,20H2,1-2H3,(H,36,43)/t30-,33-/m0/s1
InChIKeyRBVUGOUQLLTKHS-DITALETJSA-N
MW650.63 g/mol
LogP6.27
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]-N-methylpiperazine-1-carboxamide

4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide (PubChem CID 59249749) has the molecular formula C33H33Cl2N5O3S and a molecular weight of 650.63 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]-N-methylpiperazine-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]-N-methylpiperazine-1-carboxamide
PubChem CID59249749
Molecular FormulaC33H33Cl2N5O3S
Molecular Weight650.63 g/mol
Exact Mass649.17
IUPAC Name4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C33H33Cl2N5O3S/c1-21-3-10-25(11-4-21)44-33(31(42)38-13-15-39(16-14-38)32(43)36-2)18-29(41)40(20-22-5-7-23(34)8-6-22)30(33)27-19-37-28-17-24(35)9-12-26(27)28/h3-12,17,19,30,37H,13-16,18,20H2,1-2H3,(H,36,43)/t30-,33-/m0/s1
InChIKeyRBVUGOUQLLTKHS-DITALETJSA-N
XLogP6.27
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.63
LogP ≤ 56.27
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]-N-methylpiperazine-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]-N-methylpiperazine-1-carboxamide (CID 59249749) is 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-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]-N-methylpiperazine-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]-N-methylpiperazine-1-carboxamide is CNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)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]-N-methylpiperazine-1-carboxamide?
The InChIKey is RBVUGOUQLLTKHS-DITALETJSA-N. The full InChI is InChI=1S/C33H33Cl2N5O3S/c1-21-3-10-25(11-4-21)44-33(31(42)38-13-15-39(16-14-38)32(43)36-2)18-29(41)40(20-22-5-7-23(34)8-6-22)30(33)27-19-37-28-17-24(35)9-12-26(27)28/h3-12,17,19,30,37H,13-16,18,20H2,1-2H3,(H,36,43)/t30-,33-/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]-N-methylpiperazine-1-carboxamide?
4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide has a molecular weight of 650.63 g/mol, XLogP of 6.27, 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]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 59249749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).