(E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one

C19H17NO3S — CID 10427309

IUPAC(E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c(C)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H17NO3S/c1-14(21)12-13-18-15(2)17-10-6-7-11-19(17)20(18)24(22,23)16-8-4-3-5-9-16/h3-13H,1-2H3/b13-12+
InChIKeyFQQFPUQEVFRTTB-OUKQBFOZSA-N
MW339.42 g/mol
LogP3.79
Rot. Bonds4

About (E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one

(E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one (PubChem CID 10427309) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is (E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one
PubChem CID10427309
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name(E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c(C)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H17NO3S/c1-14(21)12-13-18-15(2)17-10-6-7-11-19(17)20(18)24(22,23)16-8-4-3-5-9-16/h3-13H,1-2H3/b13-12+
InChIKeyFQQFPUQEVFRTTB-OUKQBFOZSA-N
XLogP3.79
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one (CID 10427309) is (E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one is CC(=O)/C=C/c1c(C)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one?
The InChIKey is FQQFPUQEVFRTTB-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-14(21)12-13-18-15(2)17-10-6-7-11-19(17)20(18)24(22,23)16-8-4-3-5-9-16/h3-13H,1-2H3/b13-12+.
What are the key properties of (E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one?
(E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one has a molecular weight of 339.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one is sourced from PubChem (CID 10427309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).