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

C25H23ClN4O4S — CID 134815078

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H23ClN4O4S/c1-15-9-16(2)11-19(10-15)35(33,34)24-20-12-18(26)3-4-21(20)30-23(24)25(32)29-14-22(31)28-13-17-5-7-27-8-6-17/h3-12,30H,13-14H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyUGXTZYNLGIKENE-UHFFFAOYSA-N
MW511.00 g/mol
LogP3.71
Rot. Bonds7

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

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide (PubChem CID 134815078) has the molecular formula C25H23ClN4O4S and a molecular weight of 511.00 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide
PubChem CID134815078
Molecular FormulaC25H23ClN4O4S
Molecular Weight511.00 g/mol
Exact Mass510.11
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H23ClN4O4S/c1-15-9-16(2)11-19(10-15)35(33,34)24-20-12-18(26)3-4-21(20)30-23(24)25(32)29-14-22(31)28-13-17-5-7-27-8-6-17/h3-12,30H,13-14H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyUGXTZYNLGIKENE-UHFFFAOYSA-N
XLogP3.71
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 53.71
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-(pyridin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide (CID 134815078) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccncc3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide?
The InChIKey is UGXTZYNLGIKENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S/c1-15-9-16(2)11-19(10-15)35(33,34)24-20-12-18(26)3-4-21(20)30-23(24)25(32)29-14-22(31)28-13-17-5-7-27-8-6-17/h3-12,30H,13-14H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide has a molecular weight of 511.00 g/mol, XLogP of 3.71, 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-(pyridin-4-ylmethylamino)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134815078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).