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

C24H20ClFN2O3S — CID 90676828

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(F)c3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C24H20ClFN2O3S/c1-14-8-15(2)10-19(9-14)32(30,31)23-20-12-17(25)6-7-21(20)28-22(23)24(29)27-13-16-4-3-5-18(26)11-16/h3-12,28H,13H2,1-2H3,(H,27,29)
InChIKeyCGZMGUYTVASJAL-UHFFFAOYSA-N
MW470.95 g/mol
LogP5.34
Rot. Bonds5

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

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide (PubChem CID 90676828) has the molecular formula C24H20ClFN2O3S and a molecular weight of 470.95 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide
PubChem CID90676828
Molecular FormulaC24H20ClFN2O3S
Molecular Weight470.95 g/mol
Exact Mass470.09
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(F)c3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C24H20ClFN2O3S/c1-14-8-15(2)10-19(9-14)32(30,31)23-20-12-17(25)6-7-21(20)28-22(23)24(29)27-13-16-4-3-5-18(26)11-16/h3-12,28H,13H2,1-2H3,(H,27,29)
InChIKeyCGZMGUYTVASJAL-UHFFFAOYSA-N
XLogP5.34
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.95
LogP ≤ 55.34
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-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide (CID 90676828) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(F)c3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide?
The InChIKey is CGZMGUYTVASJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O3S/c1-14-8-15(2)10-19(9-14)32(30,31)23-20-12-17(25)6-7-21(20)28-22(23)24(29)27-13-16-4-3-5-18(26)11-16/h3-12,28H,13H2,1-2H3,(H,27,29).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide has a molecular weight of 470.95 g/mol, XLogP of 5.34, 5 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-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90676828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).