5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide

C25H22ClFN2O3S — CID 134815398

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(CF)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H22ClFN2O3S/c1-15-10-16(2)12-19(11-15)33(31,32)24-20-13-18(26)8-9-21(20)28-23(24)25(30)29-22(14-27)17-6-4-3-5-7-17/h3-13,22,28H,14H2,1-2H3,(H,29,30)
InChIKeyBBKFBJBQQIJZNK-UHFFFAOYSA-N
MW484.98 g/mol
LogP5.71
Rot. Bonds6

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide (PubChem CID 134815398) has the molecular formula C25H22ClFN2O3S and a molecular weight of 484.98 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide
PubChem CID134815398
Molecular FormulaC25H22ClFN2O3S
Molecular Weight484.98 g/mol
Exact Mass484.10
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(CF)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H22ClFN2O3S/c1-15-10-16(2)12-19(11-15)33(31,32)24-20-13-18(26)8-9-21(20)28-23(24)25(30)29-22(14-27)17-6-4-3-5-7-17/h3-13,22,28H,14H2,1-2H3,(H,29,30)
InChIKeyBBKFBJBQQIJZNK-UHFFFAOYSA-N
XLogP5.71
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide (CID 134815398) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(CF)c3ccccc3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide?
The InChIKey is BBKFBJBQQIJZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O3S/c1-15-10-16(2)12-19(11-15)33(31,32)24-20-13-18(26)8-9-21(20)28-23(24)25(30)29-22(14-27)17-6-4-3-5-7-17/h3-13,22,28H,14H2,1-2H3,(H,29,30).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide has a molecular weight of 484.98 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-fluoro-1-phenylethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 134815398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).