1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide

C26H25F2N3O4S — CID 56951237

IUPAC1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide
SMILESCCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C(C)C)n2Cc1cc(F)ccc1F
InChIInChI=1S/C26H25F2N3O4S/c1-4-16-7-10-22-20(12-16)23(19-6-5-11-29-25(19)32)24(26(33)30-36(34,35)15(2)3)31(22)14-17-13-18(27)8-9-21(17)28/h5-13,15H,4,14H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyIPFDZXAOXCWSAJ-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.35
Rot. Bonds7

About 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide

1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide (PubChem CID 56951237) has the molecular formula C26H25F2N3O4S and a molecular weight of 513.57 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide
PubChem CID56951237
Molecular FormulaC26H25F2N3O4S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC Name1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide
SMILESCCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C(C)C)n2Cc1cc(F)ccc1F
InChIInChI=1S/C26H25F2N3O4S/c1-4-16-7-10-22-20(12-16)23(19-6-5-11-29-25(19)32)24(26(33)30-36(34,35)15(2)3)31(22)14-17-13-18(27)8-9-21(17)28/h5-13,15H,4,14H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyIPFDZXAOXCWSAJ-UHFFFAOYSA-N
XLogP4.35
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide (CID 56951237) is 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide is CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C(C)C)n2Cc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide?
The InChIKey is IPFDZXAOXCWSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4S/c1-4-16-7-10-22-20(12-16)23(19-6-5-11-29-25(19)32)24(26(33)30-36(34,35)15(2)3)31(22)14-17-13-18(27)8-9-21(17)28/h5-13,15H,4,14H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide?
1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide is sourced from PubChem (CID 56951237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).