3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one

C28H25FN2O3S — CID 160912048

IUPAC3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
SMILESO=C1CC(CCS(=O)(=O)c2ccc(F)cc2)Cc2[nH]c(-c3ccncc3)c(Cc3ccccc3)c21
InChIInChI=1S/C28H25FN2O3S/c29-22-6-8-23(9-7-22)35(33,34)15-12-20-17-25-27(26(32)18-20)24(16-19-4-2-1-3-5-19)28(31-25)21-10-13-30-14-11-21/h1-11,13-14,20,31H,12,15-18H2
InChIKeySQXLKZAQXFOADG-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.42
Rot. Bonds7

About 3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one

3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one (PubChem CID 160912048) has the molecular formula C28H25FN2O3S and a molecular weight of 488.58 g/mol. Its IUPAC name is 3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
PubChem CID160912048
Molecular FormulaC28H25FN2O3S
Molecular Weight488.58 g/mol
Exact Mass488.16
IUPAC Name3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
SMILESO=C1CC(CCS(=O)(=O)c2ccc(F)cc2)Cc2[nH]c(-c3ccncc3)c(Cc3ccccc3)c21
InChIInChI=1S/C28H25FN2O3S/c29-22-6-8-23(9-7-22)35(33,34)15-12-20-17-25-27(26(32)18-20)24(16-19-4-2-1-3-5-19)28(31-25)21-10-13-30-14-11-21/h1-11,13-14,20,31H,12,15-18H2
InChIKeySQXLKZAQXFOADG-UHFFFAOYSA-N
XLogP5.42
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one (CID 160912048) is 3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one is O=C1CC(CCS(=O)(=O)c2ccc(F)cc2)Cc2[nH]c(-c3ccncc3)c(Cc3ccccc3)c21.
What is the InChIKey of 3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is SQXLKZAQXFOADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3S/c29-22-6-8-23(9-7-22)35(33,34)15-12-20-17-25-27(26(32)18-20)24(16-19-4-2-1-3-5-19)28(31-25)21-10-13-30-14-11-21/h1-11,13-14,20,31H,12,15-18H2.
What are the key properties of 3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one?
3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 488.58 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[2-(4-fluorophenyl)sulfonylethyl]-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 160912048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).