1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C27H25ClFN3O6S2 — CID 58132743

IUPAC1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)c(Cl)cc1F
InChIInChI=1S/C27H25ClFN3O6S2/c1-3-15-6-9-22-19(11-15)24(18-5-4-10-30-26(18)33)25(27(34)31-40(37,38)17-7-8-17)32(22)14-16-12-23(39(2,35)36)20(28)13-21(16)29/h4-6,9-13,17H,3,7-8,14H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyHHUBGXCEJVGAHK-UHFFFAOYSA-N
MW606.10 g/mol
LogP4.03
Rot. Bonds8

About 1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 58132743) has the molecular formula C27H25ClFN3O6S2 and a molecular weight of 606.10 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID58132743
Molecular FormulaC27H25ClFN3O6S2
Molecular Weight606.10 g/mol
Exact Mass605.09
IUPAC Name1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)c(Cl)cc1F
InChIInChI=1S/C27H25ClFN3O6S2/c1-3-15-6-9-22-19(11-15)24(18-5-4-10-30-26(18)33)25(27(34)31-40(37,38)17-7-8-17)32(22)14-16-12-23(39(2,35)36)20(28)13-21(16)29/h4-6,9-13,17H,3,7-8,14H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyHHUBGXCEJVGAHK-UHFFFAOYSA-N
XLogP4.03
TPSA135.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.10
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 58132743) is 1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(S(C)(=O)=O)c(Cl)cc1F.
What is the InChIKey of 1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is HHUBGXCEJVGAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O6S2/c1-3-15-6-9-22-19(11-15)24(18-5-4-10-30-26(18)33)25(27(34)31-40(37,38)17-7-8-17)32(22)14-16-12-23(39(2,35)36)20(28)13-21(16)29/h4-6,9-13,17H,3,7-8,14H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of 1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 606.10 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-N-cyclopropylsulfonyl-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 58132743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).