(2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C34H30Cl2N4O2S — CID 59249872

IUPAC(2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)NCc3ccccn3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2cn(C)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C34H30Cl2N4O2S/c1-22-6-13-27(14-7-22)43-34(33(42)38-19-26-5-3-4-16-37-26)18-31(41)40(20-23-8-10-24(35)11-9-23)32(34)29-21-39(2)30-17-25(36)12-15-28(29)30/h3-17,21,32H,18-20H2,1-2H3,(H,38,42)/t32-,34-/m0/s1
InChIKeyQQHVFQPFWMIOBC-TWJUONSBSA-N
MW629.61 g/mol
LogP7.51
Rot. Bonds8

About (2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

(2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 59249872) has the molecular formula C34H30Cl2N4O2S and a molecular weight of 629.61 g/mol. Its IUPAC name is (2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID59249872
Molecular FormulaC34H30Cl2N4O2S
Molecular Weight629.61 g/mol
Exact Mass628.15
IUPAC Name(2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)NCc3ccccn3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2cn(C)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C34H30Cl2N4O2S/c1-22-6-13-27(14-7-22)43-34(33(42)38-19-26-5-3-4-16-37-26)18-31(41)40(20-23-8-10-24(35)11-9-23)32(34)29-21-39(2)30-17-25(36)12-15-28(29)30/h3-17,21,32H,18-20H2,1-2H3,(H,38,42)/t32-,34-/m0/s1
InChIKeyQQHVFQPFWMIOBC-TWJUONSBSA-N
XLogP7.51
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.61
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 59249872) is (2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is Cc1ccc(S[C@@]2(C(=O)NCc3ccccn3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2cn(C)c3cc(Cl)ccc23)cc1.
What is the InChIKey of (2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is QQHVFQPFWMIOBC-TWJUONSBSA-N. The full InChI is InChI=1S/C34H30Cl2N4O2S/c1-22-6-13-27(14-7-22)43-34(33(42)38-19-26-5-3-4-16-37-26)18-31(41)40(20-23-8-10-24(35)11-9-23)32(34)29-21-39(2)30-17-25(36)12-15-28(29)30/h3-17,21,32H,18-20H2,1-2H3,(H,38,42)/t32-,34-/m0/s1.
What are the key properties of (2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
(2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 629.61 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 59249872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).