(E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one

C24H22N2O3 — CID 90681578

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one
SMILESCCn1c2ccccc2c2ccnc(/C=C/C(=O)c3ccc(OC)c(OC)c3)c21
InChIInChI=1S/C24H22N2O3/c1-4-26-20-8-6-5-7-17(20)18-13-14-25-19(24(18)26)10-11-21(27)16-9-12-22(28-2)23(15-16)29-3/h5-15H,4H2,1-3H3/b11-10+
InChIKeyJZGPXWCGTLHYIM-ZHACJKMWSA-N
MW386.45 g/mol
LogP5.12
Rot. Bonds6

About (E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one (PubChem CID 90681578) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one
PubChem CID90681578
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one
SMILESCCn1c2ccccc2c2ccnc(/C=C/C(=O)c3ccc(OC)c(OC)c3)c21
InChIInChI=1S/C24H22N2O3/c1-4-26-20-8-6-5-7-17(20)18-13-14-25-19(24(18)26)10-11-21(27)16-9-12-22(28-2)23(15-16)29-3/h5-15H,4H2,1-3H3/b11-10+
InChIKeyJZGPXWCGTLHYIM-ZHACJKMWSA-N
XLogP5.12
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)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)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one (CID 90681578) is (E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one is CCn1c2ccccc2c2ccnc(/C=C/C(=O)c3ccc(OC)c(OC)c3)c21.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The InChIKey is JZGPXWCGTLHYIM-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-4-26-20-8-6-5-7-17(20)18-13-14-25-19(24(18)26)10-11-21(27)16-9-12-22(28-2)23(15-16)29-3/h5-15H,4H2,1-3H3/b11-10+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one has a molecular weight of 386.45 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 90681578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).