(E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C21H21NO4 — CID 15432603

IUPAC(E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cn(C)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H21NO4/c1-22-13-14(16-7-5-6-8-17(16)22)9-10-18(23)15-11-19(24-2)21(26-4)20(12-15)25-3/h5-13H,1-4H3/b10-9+
InChIKeyBYTFEZJRUUYTSD-MDZDMXLPSA-N
MW351.40 g/mol
LogP4.10
Rot. Bonds6

About (E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 15432603) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID15432603
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cn(C)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H21NO4/c1-22-13-14(16-7-5-6-8-17(16)22)9-10-18(23)15-11-19(24-2)21(26-4)20(12-15)25-3/h5-13H,1-4H3/b10-9+
InChIKeyBYTFEZJRUUYTSD-MDZDMXLPSA-N
XLogP4.10
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 15432603) is (E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2cn(C)c3ccccc23)cc(OC)c1OC.
What is the InChIKey of (E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is BYTFEZJRUUYTSD-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21NO4/c1-22-13-14(16-7-5-6-8-17(16)22)9-10-18(23)15-11-19(24-2)21(26-4)20(12-15)25-3/h5-13H,1-4H3/b10-9+.
What are the key properties of (E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 351.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylindol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 15432603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).