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

C32H27Cl2N3O2S2 — CID 59249982

IUPAC2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(SC2(C(=O)NCc3cccs3)CC(=O)N(c3ccc(Cl)cc3)C2c2cn(C)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C32H27Cl2N3O2S2/c1-20-5-12-24(13-6-20)41-32(31(39)35-18-25-4-3-15-40-25)17-29(38)37(23-10-7-21(33)8-11-23)30(32)27-19-36(2)28-16-22(34)9-14-26(27)28/h3-16,19,30H,17-18H2,1-2H3,(H,35,39)
InChIKeyFLIRJBKICNMTNY-UHFFFAOYSA-N
MW620.63 g/mol
LogP8.18
Rot. Bonds7

About 2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 59249982) has the molecular formula C32H27Cl2N3O2S2 and a molecular weight of 620.63 g/mol. Its IUPAC name is 2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID59249982
Molecular FormulaC32H27Cl2N3O2S2
Molecular Weight620.63 g/mol
Exact Mass619.09
IUPAC Name2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(SC2(C(=O)NCc3cccs3)CC(=O)N(c3ccc(Cl)cc3)C2c2cn(C)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C32H27Cl2N3O2S2/c1-20-5-12-24(13-6-20)41-32(31(39)35-18-25-4-3-15-40-25)17-29(38)37(23-10-7-21(33)8-11-23)30(32)27-19-36(2)28-16-22(34)9-14-26(27)28/h3-16,19,30H,17-18H2,1-2H3,(H,35,39)
InChIKeyFLIRJBKICNMTNY-UHFFFAOYSA-N
XLogP8.18
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (CID 59249982) is 2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is Cc1ccc(SC2(C(=O)NCc3cccs3)CC(=O)N(c3ccc(Cl)cc3)C2c2cn(C)c3cc(Cl)ccc23)cc1.
What is the InChIKey of 2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is FLIRJBKICNMTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2N3O2S2/c1-20-5-12-24(13-6-20)41-32(31(39)35-18-25-4-3-15-40-25)17-29(38)37(23-10-7-21(33)8-11-23)30(32)27-19-36(2)28-16-22(34)9-14-26(27)28/h3-16,19,30H,17-18H2,1-2H3,(H,35,39).
What are the key properties of 2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 620.63 g/mol, XLogP of 8.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-methylindol-3-yl)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 59249982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).