5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide

C26H25ClN4O4S — CID 134815025

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NC(C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C26H25ClN4O4S/c1-15-10-16(2)12-20(11-15)36(34,35)25-21-13-19(27)4-5-22(21)31-24(25)26(33)29-14-23(32)30-17(3)18-6-8-28-9-7-18/h4-13,17,31H,14H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyRHDWTWJBVZZBBA-UHFFFAOYSA-N
MW525.03 g/mol
LogP4.27
Rot. Bonds7

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide (PubChem CID 134815025) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide
PubChem CID134815025
Molecular FormulaC26H25ClN4O4S
Molecular Weight525.03 g/mol
Exact Mass524.13
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NC(C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C26H25ClN4O4S/c1-15-10-16(2)12-20(11-15)36(34,35)25-21-13-19(27)4-5-22(21)31-24(25)26(33)29-14-23(32)30-17(3)18-6-8-28-9-7-18/h4-13,17,31H,14H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyRHDWTWJBVZZBBA-UHFFFAOYSA-N
XLogP4.27
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide (CID 134815025) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NC(C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide?
The InChIKey is RHDWTWJBVZZBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c1-15-10-16(2)12-20(11-15)36(34,35)25-21-13-19(27)4-5-22(21)31-24(25)26(33)29-14-23(32)30-17(3)18-6-8-28-9-7-18/h4-13,17,31H,14H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide has a molecular weight of 525.03 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134815025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).