(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one

C20H19NO3 — CID 155591435

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(C)=C/c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C20H19NO3/c1-13(10-15-12-21-17-7-5-4-6-16(15)17)20(22)14-8-9-18(23-2)19(11-14)24-3/h4-12,21H,1-3H3/b13-10+
InChIKeyFQNWFASUSDHEQY-JLHYYAGUSA-N
MW321.38 g/mol
LogP4.47
Rot. Bonds5

About (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one (PubChem CID 155591435) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one
PubChem CID155591435
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(C)=C/c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C20H19NO3/c1-13(10-15-12-21-17-7-5-4-6-16(15)17)20(22)14-8-9-18(23-2)19(11-14)24-3/h4-12,21H,1-3H3/b13-10+
InChIKeyFQNWFASUSDHEQY-JLHYYAGUSA-N
XLogP4.47
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one (CID 155591435) is (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one is COc1ccc(C(=O)/C(C)=C/c2c[nH]c3ccccc23)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one?
The InChIKey is FQNWFASUSDHEQY-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H19NO3/c1-13(10-15-12-21-17-7-5-4-6-16(15)17)20(22)14-8-9-18(23-2)19(11-14)24-3/h4-12,21H,1-3H3/b13-10+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one has a molecular weight of 321.38 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 155591435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).