5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide

C25H23ClN2O4S — CID 90676825

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C25H23ClN2O4S/c1-15-10-16(2)12-20(11-15)33(30,31)24-21-13-18(26)6-9-22(21)28-23(24)25(29)27-14-17-4-7-19(32-3)8-5-17/h4-13,28H,14H2,1-3H3,(H,27,29)
InChIKeyJKGNOCZOVVBHFE-UHFFFAOYSA-N
MW482.99 g/mol
LogP5.21
Rot. Bonds6

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide (PubChem CID 90676825) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide
PubChem CID90676825
Molecular FormulaC25H23ClN2O4S
Molecular Weight482.99 g/mol
Exact Mass482.11
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C25H23ClN2O4S/c1-15-10-16(2)12-20(11-15)33(30,31)24-21-13-18(26)6-9-22(21)28-23(24)25(29)27-14-17-4-7-19(32-3)8-5-17/h4-13,28H,14H2,1-3H3,(H,27,29)
InChIKeyJKGNOCZOVVBHFE-UHFFFAOYSA-N
XLogP5.21
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide (CID 90676825) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide is COc1ccc(CNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide?
The InChIKey is JKGNOCZOVVBHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-15-10-16(2)12-20(11-15)33(30,31)24-21-13-18(26)6-9-22(21)28-23(24)25(29)27-14-17-4-7-19(32-3)8-5-17/h4-13,28H,14H2,1-3H3,(H,27,29).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide has a molecular weight of 482.99 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90676825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).