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

C33H29Cl2N3O2S2 — CID 59249842

IUPAC(2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)NCc3cccs3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2cn(C)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C33H29Cl2N3O2S2/c1-21-5-12-25(13-6-21)42-33(32(40)36-18-26-4-3-15-41-26)17-30(39)38(19-22-7-9-23(34)10-8-22)31(33)28-20-37(2)29-16-24(35)11-14-27(28)29/h3-16,20,31H,17-19H2,1-2H3,(H,36,40)/t31-,33-/m0/s1
InChIKeyQDAVTMJDQRGCLS-WEZIJMHWSA-N
MW634.65 g/mol
LogP8.18
Rot. Bonds8

About (2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-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-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 59249842) has the molecular formula C33H29Cl2N3O2S2 and a molecular weight of 634.65 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-(thiophen-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-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID59249842
Molecular FormulaC33H29Cl2N3O2S2
Molecular Weight634.65 g/mol
Exact Mass633.11
IUPAC Name(2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)NCc3cccs3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2cn(C)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C33H29Cl2N3O2S2/c1-21-5-12-25(13-6-21)42-33(32(40)36-18-26-4-3-15-41-26)17-30(39)38(19-22-7-9-23(34)10-8-22)31(33)28-20-37(2)29-16-24(35)11-14-27(28)29/h3-16,20,31H,17-19H2,1-2H3,(H,36,40)/t31-,33-/m0/s1
InChIKeyQDAVTMJDQRGCLS-WEZIJMHWSA-N
XLogP8.18
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.65
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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-(thiophen-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-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (CID 59249842) is (2S,3S)-2-(6-chloro-1-methylindol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-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-(thiophen-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-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is Cc1ccc(S[C@@]2(C(=O)NCc3cccs3)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-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is QDAVTMJDQRGCLS-WEZIJMHWSA-N. The full InChI is InChI=1S/C33H29Cl2N3O2S2/c1-21-5-12-25(13-6-21)42-33(32(40)36-18-26-4-3-15-41-26)17-30(39)38(19-22-7-9-23(34)10-8-22)31(33)28-20-37(2)29-16-24(35)11-14-27(28)29/h3-16,20,31H,17-19H2,1-2H3,(H,36,40)/t31-,33-/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-(thiophen-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-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 634.65 g/mol, XLogP of 8.18, 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-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 59249842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).