5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C22H16ClF2N3O4S — CID 57402986

IUPAC5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C22H16ClF2N3O4S/c1-33(31,32)27-22(30)20-19(15-3-2-8-26-21(15)29)16-9-13(23)5-7-18(16)28(20)11-12-4-6-14(24)10-17(12)25/h2-10H,11H2,1H3,(H,26,29)(H,27,30)
InChIKeyKRFRCVRRWLWOAE-UHFFFAOYSA-N
MW491.90 g/mol
LogP3.67
Rot. Bonds5

About 5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 57402986) has the molecular formula C22H16ClF2N3O4S and a molecular weight of 491.90 g/mol. Its IUPAC name is 5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID57402986
Molecular FormulaC22H16ClF2N3O4S
Molecular Weight491.90 g/mol
Exact Mass491.05
IUPAC Name5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C22H16ClF2N3O4S/c1-33(31,32)27-22(30)20-19(15-3-2-8-26-21(15)29)16-9-13(23)5-7-18(16)28(20)11-12-4-6-14(24)10-17(12)25/h2-10H,11H2,1H3,(H,26,29)(H,27,30)
InChIKeyKRFRCVRRWLWOAE-UHFFFAOYSA-N
XLogP3.67
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.90
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 57402986) is 5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F.
What is the InChIKey of 5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is KRFRCVRRWLWOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O4S/c1-33(31,32)27-22(30)20-19(15-3-2-8-26-21(15)29)16-9-13(23)5-7-18(16)28(20)11-12-4-6-14(24)10-17(12)25/h2-10H,11H2,1H3,(H,26,29)(H,27,30).
What are the key properties of 5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 491.90 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 57402986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).