(E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one

C19H17NO3S — CID 118724711

IUPAC(E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc21
InChIInChI=1S/C19H17NO3S/c1-20-13-15(17-5-3-4-6-18(17)20)9-12-19(21)14-7-10-16(11-8-14)24(2,22)23/h3-13H,1-2H3/b12-9+
InChIKeyYXZTVKMYVWFNDL-FMIVXFBMSA-N
MW339.42 g/mol
LogP3.48
Rot. Bonds4

About (E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one

(E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one (PubChem CID 118724711) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is (E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
PubChem CID118724711
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name(E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc21
InChIInChI=1S/C19H17NO3S/c1-20-13-15(17-5-3-4-6-18(17)20)9-12-19(21)14-7-10-16(11-8-14)24(2,22)23/h3-13H,1-2H3/b12-9+
InChIKeyYXZTVKMYVWFNDL-FMIVXFBMSA-N
XLogP3.48
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 ≤ 53.48
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)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one (CID 118724711) is (E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one is Cn1cc(/C=C/C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc21.
What is the InChIKey of (E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is YXZTVKMYVWFNDL-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-20-13-15(17-5-3-4-6-18(17)20)9-12-19(21)14-7-10-16(11-8-14)24(2,22)23/h3-13H,1-2H3/b12-9+.
What are the key properties of (E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
(E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 339.42 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylindol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 118724711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).