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

C27H24F4N2O3S — CID 166629020

IUPAC1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCC(c1cccc(F)c1)n1ccc2cc(C(=O)NCc3ccc(CS(C)(=O)=O)cc3C(F)(F)F)ccc21
InChIInChI=1S/C27H24F4N2O3S/c1-17(19-4-3-5-23(28)14-19)33-11-10-20-13-21(8-9-25(20)33)26(34)32-15-22-7-6-18(16-37(2,35)36)12-24(22)27(29,30)31/h3-14,17H,15-16H2,1-2H3,(H,32,34)
InChIKeyMTALJZKGMWQYHH-UHFFFAOYSA-N
MW532.56 g/mol
LogP5.88
Rot. Bonds7

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

1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 166629020) has the molecular formula C27H24F4N2O3S and a molecular weight of 532.56 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
PubChem CID166629020
Molecular FormulaC27H24F4N2O3S
Molecular Weight532.56 g/mol
Exact Mass532.14
IUPAC Name1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCC(c1cccc(F)c1)n1ccc2cc(C(=O)NCc3ccc(CS(C)(=O)=O)cc3C(F)(F)F)ccc21
InChIInChI=1S/C27H24F4N2O3S/c1-17(19-4-3-5-23(28)14-19)33-11-10-20-13-21(8-9-25(20)33)26(34)32-15-22-7-6-18(16-37(2,35)36)12-24(22)27(29,30)31/h3-14,17H,15-16H2,1-2H3,(H,32,34)
InChIKeyMTALJZKGMWQYHH-UHFFFAOYSA-N
XLogP5.88
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of 1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 166629020) is 1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for 1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is CC(c1cccc(F)c1)n1ccc2cc(C(=O)NCc3ccc(CS(C)(=O)=O)cc3C(F)(F)F)ccc21.
What is the InChIKey of 1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is MTALJZKGMWQYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N2O3S/c1-17(19-4-3-5-23(28)14-19)33-11-10-20-13-21(8-9-25(20)33)26(34)32-15-22-7-6-18(16-37(2,35)36)12-24(22)27(29,30)31/h3-14,17H,15-16H2,1-2H3,(H,32,34).
What are the key properties of 1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 532.56 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 166629020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).