1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

C25H21F4N3O3S — CID 166635064

IUPAC1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCS(=O)(=O)Nc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C25H21F4N3O3S/c1-36(34,35)31-21-7-5-19(22(13-21)25(27,28)29)14-30-24(33)18-6-8-23-17(12-18)9-10-32(23)15-16-3-2-4-20(26)11-16/h2-13,31H,14-15H2,1H3,(H,30,33)
InChIKeyWWVQEDHOKLQQAY-UHFFFAOYSA-N
MW519.52 g/mol
LogP5.15
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 166635064) has the molecular formula C25H21F4N3O3S and a molecular weight of 519.52 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
PubChem CID166635064
Molecular FormulaC25H21F4N3O3S
Molecular Weight519.52 g/mol
Exact Mass519.12
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCS(=O)(=O)Nc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C25H21F4N3O3S/c1-36(34,35)31-21-7-5-19(22(13-21)25(27,28)29)14-30-24(33)18-6-8-23-17(12-18)9-10-32(23)15-16-3-2-4-20(26)11-16/h2-13,31H,14-15H2,1H3,(H,30,33)
InChIKeyWWVQEDHOKLQQAY-UHFFFAOYSA-N
XLogP5.15
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 166635064) is 1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is WWVQEDHOKLQQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O3S/c1-36(34,35)31-21-7-5-19(22(13-21)25(27,28)29)14-30-24(33)18-6-8-23-17(12-18)9-10-32(23)15-16-3-2-4-20(26)11-16/h2-13,31H,14-15H2,1H3,(H,30,33).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 519.52 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 166635064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).