1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one

C20H19NO3 — CID 3666180

IUPAC1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cn(C)c3ccccc23)cc1OC
InChIInChI=1S/C20H19NO3/c1-21-13-15(16-6-4-5-7-17(16)21)8-10-18(22)14-9-11-19(23-2)20(12-14)24-3/h4-13H,1-3H3
InChIKeyLULYOGXTDKRPBQ-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.09
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one

1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one (PubChem CID 3666180) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
PubChem CID3666180
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cn(C)c3ccccc23)cc1OC
InChIInChI=1S/C20H19NO3/c1-21-13-15(16-6-4-5-7-17(16)21)8-10-18(22)14-9-11-19(23-2)20(12-14)24-3/h4-13H,1-3H3
InChIKeyLULYOGXTDKRPBQ-UHFFFAOYSA-N
XLogP4.09
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.09
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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Related Compounds

(Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 34882734
(E)-1-(3,4-dimethoxyphenyl)-3-[1-(morpholin-4-ylmethyl)indol-3-yl]prop-2-en-1-one
CID 6224472
(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylcarbazol-3-yl)prop-2-en-1-one
CID 71490478
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 736407
(E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19559414
(E)-1-(3,4-dimethoxyphenyl)-3-(2-phenylphenyl)prop-2-en-1-one
CID 175745581
ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 144546894
(E)-3-(2,4-dimethoxyphenyl)-1-(1-methylindol-3-yl)prop-2-en-1-one
CID 56675195
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884918
(E)-3-(5-bromo-1-methylindol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 11111429

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one (CID 3666180) is 1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cn(C)c3ccccc23)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one?
The InChIKey is LULYOGXTDKRPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-21-13-15(16-6-4-5-7-17(16)21)8-10-18(22)14-9-11-19(23-2)20(12-14)24-3/h4-13H,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one?
1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one has a molecular weight of 321.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 3666180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).