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

C23H17F4N3O4S — CID 25226183

IUPAC1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F
InChIInChI=1S/C23H17F4N3O4S/c1-35(33,34)29-22(32)20-19(15-6-4-10-28-21(15)31)16-11-14(23(25,26)27)8-9-18(16)30(20)12-13-5-2-3-7-17(13)24/h2-11H,12H2,1H3,(H,28,31)(H,29,32)
InChIKeyKJJLOJULTJLMOT-UHFFFAOYSA-N
MW507.47 g/mol
LogP3.89
Rot. Bonds5

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

1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 25226183) has the molecular formula C23H17F4N3O4S and a molecular weight of 507.47 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
PubChem CID25226183
Molecular FormulaC23H17F4N3O4S
Molecular Weight507.47 g/mol
Exact Mass507.09
IUPAC Name1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F
InChIInChI=1S/C23H17F4N3O4S/c1-35(33,34)29-22(32)20-19(15-6-4-10-28-21(15)31)16-11-14(23(25,26)27)8-9-18(16)30(20)12-13-5-2-3-7-17(13)24/h2-11H,12H2,1H3,(H,28,31)(H,29,32)
InChIKeyKJJLOJULTJLMOT-UHFFFAOYSA-N
XLogP3.89
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (CID 25226183) is 1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The InChIKey is KJJLOJULTJLMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O4S/c1-35(33,34)29-22(32)20-19(15-6-4-10-28-21(15)31)16-11-14(23(25,26)27)8-9-18(16)30(20)12-13-5-2-3-7-17(13)24/h2-11H,12H2,1H3,(H,28,31)(H,29,32).
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 507.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 25226183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).