3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one

C27H22ClFN4O4S — CID 58132338

IUPAC3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(=O)(=O)C3CC3)n(Cc3cc4cn[nH]c4cc3Cl)c2cc1F
InChIInChI=1S/C27H22ClFN4O4S/c1-14-7-19-23(10-21(14)29)33(12-16-8-15-11-31-32-22(15)9-20(16)28)26(24(34)13-38(36,37)17-4-5-17)25(19)18-3-2-6-30-27(18)35/h2-3,6-11,17H,4-5,12-13H2,1H3,(H,30,35)(H,31,32)
InChIKeyRFZRSJJKTAHGRO-UHFFFAOYSA-N
MW553.02 g/mol
LogP4.78
Rot. Bonds7

About 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one

3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one (PubChem CID 58132338) has the molecular formula C27H22ClFN4O4S and a molecular weight of 553.02 g/mol. Its IUPAC name is 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
PubChem CID58132338
Molecular FormulaC27H22ClFN4O4S
Molecular Weight553.02 g/mol
Exact Mass552.10
IUPAC Name3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(=O)(=O)C3CC3)n(Cc3cc4cn[nH]c4cc3Cl)c2cc1F
InChIInChI=1S/C27H22ClFN4O4S/c1-14-7-19-23(10-21(14)29)33(12-16-8-15-11-31-32-22(15)9-20(16)28)26(24(34)13-38(36,37)17-4-5-17)25(19)18-3-2-6-30-27(18)35/h2-3,6-11,17H,4-5,12-13H2,1H3,(H,30,35)(H,31,32)
InChIKeyRFZRSJJKTAHGRO-UHFFFAOYSA-N
XLogP4.78
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.02
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one (CID 58132338) is 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(=O)(=O)C3CC3)n(Cc3cc4cn[nH]c4cc3Cl)c2cc1F.
What is the InChIKey of 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one?
The InChIKey is RFZRSJJKTAHGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O4S/c1-14-7-19-23(10-21(14)29)33(12-16-8-15-11-31-32-22(15)9-20(16)28)26(24(34)13-38(36,37)17-4-5-17)25(19)18-3-2-6-30-27(18)35/h2-3,6-11,17H,4-5,12-13H2,1H3,(H,30,35)(H,31,32).
What are the key properties of 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one?
3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one has a molecular weight of 553.02 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 58132338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).