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

C25H20ClF2N3O4S — CID 56951377

IUPAC6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1Cl
InChIInChI=1S/C25H20ClF2N3O4S/c1-13-9-18-21(11-19(13)26)31(12-14-10-15(27)4-7-20(14)28)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)
InChIKeyRHGNGJYBPSHSOI-UHFFFAOYSA-N
MW531.97 g/mol
LogP4.51
Rot. Bonds6

About 6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 56951377) has the molecular formula C25H20ClF2N3O4S and a molecular weight of 531.97 g/mol. Its IUPAC name is 6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID56951377
Molecular FormulaC25H20ClF2N3O4S
Molecular Weight531.97 g/mol
Exact Mass531.08
IUPAC Name6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1Cl
InChIInChI=1S/C25H20ClF2N3O4S/c1-13-9-18-21(11-19(13)26)31(12-14-10-15(27)4-7-20(14)28)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)
InChIKeyRHGNGJYBPSHSOI-UHFFFAOYSA-N
XLogP4.51
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.97
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 56951377) is 6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2cc1Cl.
What is the InChIKey of 6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is RHGNGJYBPSHSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N3O4S/c1-13-9-18-21(11-19(13)26)31(12-14-10-15(27)4-7-20(14)28)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 531.97 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 56951377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).