5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C23H19ClFN3O5S2 — CID 66821730

IUPAC5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCS(=O)c1ccc(F)c(Cn2c(C(=O)NS(C)(=O)=O)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)c1
InChIInChI=1S/C23H19ClFN3O5S2/c1-34(31)15-6-7-18(25)13(10-15)12-28-19-8-5-14(24)11-17(19)20(16-4-3-9-26-22(16)29)21(28)23(30)27-35(2,32)33/h3-11H,12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyJGRHKXLORDMUSV-UHFFFAOYSA-N
MW536.01 g/mol
LogP3.26
Rot. Bonds6

About 5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 66821730) has the molecular formula C23H19ClFN3O5S2 and a molecular weight of 536.01 g/mol. Its IUPAC name is 5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID66821730
Molecular FormulaC23H19ClFN3O5S2
Molecular Weight536.01 g/mol
Exact Mass535.04
IUPAC Name5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCS(=O)c1ccc(F)c(Cn2c(C(=O)NS(C)(=O)=O)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)c1
InChIInChI=1S/C23H19ClFN3O5S2/c1-34(31)15-6-7-18(25)13(10-15)12-28-19-8-5-14(24)11-17(19)20(16-4-3-9-26-22(16)29)21(28)23(30)27-35(2,32)33/h3-11H,12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyJGRHKXLORDMUSV-UHFFFAOYSA-N
XLogP3.26
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.01
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 66821730) is 5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CS(=O)c1ccc(F)c(Cn2c(C(=O)NS(C)(=O)=O)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)c1.
What is the InChIKey of 5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is JGRHKXLORDMUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O5S2/c1-34(31)15-6-7-18(25)13(10-15)12-28-19-8-5-14(24)11-17(19)20(16-4-3-9-26-22(16)29)21(28)23(30)27-35(2,32)33/h3-11H,12H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of 5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 536.01 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2-fluoro-5-methylsulfinylphenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 66821730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).