1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one

C19H17NO3S — CID 14061753

IUPAC1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C19H17NO3S/c1-14(2)12-19(21)17-13-20(18-11-7-6-10-16(17)18)24(22,23)15-8-4-3-5-9-15/h3-13H,1-2H3
InChIKeyFMTZUGJMIWPGDX-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.03
Rot. Bonds4

About 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one

1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one (PubChem CID 14061753) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
PubChem CID14061753
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C19H17NO3S/c1-14(2)12-19(21)17-13-20(18-11-7-6-10-16(17)18)24(22,23)15-8-4-3-5-9-15/h3-13H,1-2H3
InChIKeyFMTZUGJMIWPGDX-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
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 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one (CID 14061753) is 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one?
The InChIKey is FMTZUGJMIWPGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-14(2)12-19(21)17-13-20(18-11-7-6-10-16(17)18)24(22,23)15-8-4-3-5-9-15/h3-13H,1-2H3.
What are the key properties of 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one?
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one has a molecular weight of 339.42 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 14061753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).