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

C28H27ClFN5O4S — CID 58132579

IUPAC3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(=O)(=O)CCN(C)C)n(Cc3cc4cn[nH]c4cc3Cl)c2cc1F
InChIInChI=1S/C28H27ClFN5O4S/c1-16-9-20-24(12-22(16)30)35(14-18-10-17-13-32-33-23(17)11-21(18)29)27(26(20)19-5-4-6-31-28(19)37)25(36)15-40(38,39)8-7-34(2)3/h4-6,9-13H,7-8,14-15H2,1-3H3,(H,31,37)(H,32,33)
InChIKeyRPCSULMZCZUYSX-UHFFFAOYSA-N
MW584.07 g/mol
LogP4.18
Rot. Bonds9

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

3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one (PubChem CID 58132579) has the molecular formula C28H27ClFN5O4S and a molecular weight of 584.07 g/mol. Its IUPAC name is 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
PubChem CID58132579
Molecular FormulaC28H27ClFN5O4S
Molecular Weight584.07 g/mol
Exact Mass583.15
IUPAC Name3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(=O)(=O)CCN(C)C)n(Cc3cc4cn[nH]c4cc3Cl)c2cc1F
InChIInChI=1S/C28H27ClFN5O4S/c1-16-9-20-24(12-22(16)30)35(14-18-10-17-13-32-33-23(17)11-21(18)29)27(26(20)19-5-4-6-31-28(19)37)25(36)15-40(38,39)8-7-34(2)3/h4-6,9-13H,7-8,14-15H2,1-3H3,(H,31,37)(H,32,33)
InChIKeyRPCSULMZCZUYSX-UHFFFAOYSA-N
XLogP4.18
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.07
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-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-[2-(dimethylamino)ethylsulfonyl]acetyl]-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-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one (CID 58132579) is 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-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-[2-(dimethylamino)ethylsulfonyl]acetyl]-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-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(=O)(=O)CCN(C)C)n(Cc3cc4cn[nH]c4cc3Cl)c2cc1F.
What is the InChIKey of 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one?
The InChIKey is RPCSULMZCZUYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4S/c1-16-9-20-24(12-22(16)30)35(14-18-10-17-13-32-33-23(17)11-21(18)29)27(26(20)19-5-4-6-31-28(19)37)25(36)15-40(38,39)8-7-34(2)3/h4-6,9-13H,7-8,14-15H2,1-3H3,(H,31,37)(H,32,33).
What are the key properties of 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one?
3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one has a molecular weight of 584.07 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-chloro-1H-indazol-5-yl)methyl]-2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 58132579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).