1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol

C25H21F3N2O4S — CID 166780221

IUPAC1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol
SMILESCS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cn1
InChIInChI=1S/C25H21F3N2O4S/c1-35(32,33)22-5-2-15(13-29-22)23-24-20(10-16(26)11-21(24)31)30(17-3-4-18(27)19(28)12-17)25(23)14-6-8-34-9-7-14/h2-5,10-14,31H,6-9H2,1H3
InChIKeyKUSLXXBXHXONCE-UHFFFAOYSA-N
MW502.51 g/mol
LogP5.11
Rot. Bonds4

About 1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol

1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol (PubChem CID 166780221) has the molecular formula C25H21F3N2O4S and a molecular weight of 502.51 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol
PubChem CID166780221
Molecular FormulaC25H21F3N2O4S
Molecular Weight502.51 g/mol
Exact Mass502.12
IUPAC Name1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol
SMILESCS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cn1
InChIInChI=1S/C25H21F3N2O4S/c1-35(32,33)22-5-2-15(13-29-22)23-24-20(10-16(26)11-21(24)31)30(17-3-4-18(27)19(28)12-17)25(23)14-6-8-34-9-7-14/h2-5,10-14,31H,6-9H2,1H3
InChIKeyKUSLXXBXHXONCE-UHFFFAOYSA-N
XLogP5.11
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol?
The IUPAC name of 1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol (CID 166780221) is 1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol?
The canonical SMILES for 1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol is CS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(O)c23)cn1.
What is the InChIKey of 1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol?
The InChIKey is KUSLXXBXHXONCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4S/c1-35(32,33)22-5-2-15(13-29-22)23-24-20(10-16(26)11-21(24)31)30(17-3-4-18(27)19(28)12-17)25(23)14-6-8-34-9-7-14/h2-5,10-14,31H,6-9H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol?
1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol has a molecular weight of 502.51 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-6-fluoro-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)indol-4-ol is sourced from PubChem (CID 166780221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).