1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide

C30H23F4N3O6S2 — CID 25225830

IUPAC1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCS(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccccc2F)c1
InChIInChI=1S/C30H23F4N3O6S2/c1-44(40,41)17-18-6-4-8-21(14-18)45(42,43)36-29(39)27-26(22-9-5-13-35-28(22)38)23-15-20(30(32,33)34)11-12-25(23)37(27)16-19-7-2-3-10-24(19)31/h2-15H,16-17H2,1H3,(H,35,38)(H,36,39)
InChIKeyCQROAGBQQMTKCV-UHFFFAOYSA-N
MW661.66 g/mol
LogP4.87
Rot. Bonds8

About 1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide

1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 25225830) has the molecular formula C30H23F4N3O6S2 and a molecular weight of 661.66 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
PubChem CID25225830
Molecular FormulaC30H23F4N3O6S2
Molecular Weight661.66 g/mol
Exact Mass661.10
IUPAC Name1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCS(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccccc2F)c1
InChIInChI=1S/C30H23F4N3O6S2/c1-44(40,41)17-18-6-4-8-21(14-18)45(42,43)36-29(39)27-26(22-9-5-13-35-28(22)38)23-15-20(30(32,33)34)11-12-25(23)37(27)16-19-7-2-3-10-24(19)31/h2-15H,16-17H2,1H3,(H,35,38)(H,36,39)
InChIKeyCQROAGBQQMTKCV-UHFFFAOYSA-N
XLogP4.87
TPSA135.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.66
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (CID 25225830) is 1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is CS(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccccc2F)c1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The InChIKey is CQROAGBQQMTKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F4N3O6S2/c1-44(40,41)17-18-6-4-8-21(14-18)45(42,43)36-29(39)27-26(22-9-5-13-35-28(22)38)23-15-20(30(32,33)34)11-12-25(23)37(27)16-19-7-2-3-10-24(19)31/h2-15H,16-17H2,1H3,(H,35,38)(H,36,39).
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 661.66 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 25225830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).