5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

C23H20ClN3O3S — CID 118722692

IUPAC5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
SMILESCc1cccc(C)c1S(=O)(=O)c1c(C(=O)NCc2ccncc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C23H20ClN3O3S/c1-14-4-3-5-15(2)21(14)31(29,30)22-18-12-17(24)6-7-19(18)27-20(22)23(28)26-13-16-8-10-25-11-9-16/h3-12,27H,13H2,1-2H3,(H,26,28)
InChIKeyXRNTVFFWFXSVEH-UHFFFAOYSA-N
MW453.95 g/mol
LogP4.60
Rot. Bonds5

About 5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide (PubChem CID 118722692) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
PubChem CID118722692
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
SMILESCc1cccc(C)c1S(=O)(=O)c1c(C(=O)NCc2ccncc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C23H20ClN3O3S/c1-14-4-3-5-15(2)21(14)31(29,30)22-18-12-17(24)6-7-19(18)27-20(22)23(28)26-13-16-8-10-25-11-9-16/h3-12,27H,13H2,1-2H3,(H,26,28)
InChIKeyXRNTVFFWFXSVEH-UHFFFAOYSA-N
XLogP4.60
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-(3-chlorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 22401464
5-chloro-3-[(3-fluorophenyl)-methoxyphosphanyl]-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
CID 143230600
5-chloro-3-[methoxy(phenyl)phosphoryl]-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
CID 15958932
5-chloro-3-(2,4-dimethylphenyl)sulfonyl-N-(2-hydroxyethyl)-1H-indole-2-carboxamide
CID 3013827
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-hydroxyethyl)-1H-indole-2-carboxamide
CID 3013828
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide
CID 162672746
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(3-hydroxyphenyl)-1H-indole-2-carboxamide
CID 162650463
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-ethylsulfonyl-1H-indole-2-carboxamide
CID 155519742
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide
CID 51353994
methyl 5-chloro-3-(2,4-dimethylphenyl)sulfonyl-1H-indole-2-carboxylate
CID 11143341
5-chloro-1-ethyl-3-methyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 110497698
N-(benzenesulfonyl)-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 155565781

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide (CID 118722692) is 5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide is Cc1cccc(C)c1S(=O)(=O)c1c(C(=O)NCc2ccncc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide?
The InChIKey is XRNTVFFWFXSVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-14-4-3-5-15(2)21(14)31(29,30)22-18-12-17(24)6-7-19(18)27-20(22)23(28)26-13-16-8-10-25-11-9-16/h3-12,27H,13H2,1-2H3,(H,26,28).
What are the key properties of 5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide?
5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide has a molecular weight of 453.95 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,6-dimethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 118722692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).