2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate

C25H23FN2O4S — CID 174607419

IUPAC2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1c(C)c(Cc2cccnc2S(=O)(=O)c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C25H23FN2O4S/c1-17-22(23-16-20(26)10-11-24(23)28(17)13-14-32-18(2)29)15-19-7-6-12-27-25(19)33(30,31)21-8-4-3-5-9-21/h3-12,16H,13-15H2,1-2H3
InChIKeyFCYFUXLGNXCXII-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.47
Rot. Bonds7

About 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate

2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate (PubChem CID 174607419) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate
PubChem CID174607419
Molecular FormulaC25H23FN2O4S
Molecular Weight466.53 g/mol
Exact Mass466.14
IUPAC Name2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1c(C)c(Cc2cccnc2S(=O)(=O)c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C25H23FN2O4S/c1-17-22(23-16-20(26)10-11-24(23)28(17)13-14-32-18(2)29)15-19-7-6-12-27-25(19)33(30,31)21-8-4-3-5-9-21/h3-12,16H,13-15H2,1-2H3
InChIKeyFCYFUXLGNXCXII-UHFFFAOYSA-N
XLogP4.47
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate?
The IUPAC name of 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate (CID 174607419) is 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate?
The canonical SMILES for 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate is CC(=O)OCCn1c(C)c(Cc2cccnc2S(=O)(=O)c2ccccc2)c2cc(F)ccc21.
What is the InChIKey of 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate?
The InChIKey is FCYFUXLGNXCXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S/c1-17-22(23-16-20(26)10-11-24(23)28(17)13-14-32-18(2)29)15-19-7-6-12-27-25(19)33(30,31)21-8-4-3-5-9-21/h3-12,16H,13-15H2,1-2H3.
What are the key properties of 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate?
2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate has a molecular weight of 466.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate is sourced from PubChem (CID 174607419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).