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

C28H27F2N5O4S — CID 58132615

IUPAC3-[2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-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]c4cc3F)c2cc1F
InChIInChI=1S/C28H27F2N5O4S/c1-16-9-20-24(12-21(16)29)35(14-18-10-17-13-32-33-23(17)11-22(18)30)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)
InChIKeyDFWUGRFPMMVPGO-UHFFFAOYSA-N
MW567.62 g/mol
LogP3.67
Rot. Bonds9

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

3-[2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]-1H-pyridin-2-one (PubChem CID 58132615) has the molecular formula C28H27F2N5O4S and a molecular weight of 567.62 g/mol. Its IUPAC name is 3-[2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]-1H-pyridin-2-one
PubChem CID58132615
Molecular FormulaC28H27F2N5O4S
Molecular Weight567.62 g/mol
Exact Mass567.18
IUPAC Name3-[2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-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]c4cc3F)c2cc1F
InChIInChI=1S/C28H27F2N5O4S/c1-16-9-20-24(12-21(16)29)35(14-18-10-17-13-32-33-23(17)11-22(18)30)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)
InChIKeyDFWUGRFPMMVPGO-UHFFFAOYSA-N
XLogP3.67
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]-1H-pyridin-2-one (CID 58132615) is 3-[2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-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]c4cc3F)c2cc1F.
What is the InChIKey of 3-[2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]-1H-pyridin-2-one?
The InChIKey is DFWUGRFPMMVPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O4S/c1-16-9-20-24(12-21(16)29)35(14-18-10-17-13-32-33-23(17)11-22(18)30)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-[2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]-1H-pyridin-2-one?
3-[2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]-1H-pyridin-2-one has a molecular weight of 567.62 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(dimethylamino)ethylsulfonyl]acetyl]-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 58132615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).