(E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C24H22N2O4 — CID 90681574

IUPAC(E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2nccc3c4ccccc4n(C)c23)cc(OC)c1OC
InChIInChI=1S/C24H22N2O4/c1-26-19-8-6-5-7-16(19)17-11-12-25-18(23(17)26)9-10-20(27)15-13-21(28-2)24(30-4)22(14-15)29-3/h5-14H,1-4H3/b10-9+
InChIKeyWITKYKBKMOKQPC-MDZDMXLPSA-N
MW402.45 g/mol
LogP4.65
Rot. Bonds6

About (E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 90681574) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID90681574
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2nccc3c4ccccc4n(C)c23)cc(OC)c1OC
InChIInChI=1S/C24H22N2O4/c1-26-19-8-6-5-7-16(19)17-11-12-25-18(23(17)26)9-10-20(27)15-13-21(28-2)24(30-4)22(14-15)29-3/h5-14H,1-4H3/b10-9+
InChIKeyWITKYKBKMOKQPC-MDZDMXLPSA-N
XLogP4.65
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(9-methylpyrido[3,4-b]indol-1-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

Related Compounds

(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylcarbazol-3-yl)prop-2-en-1-one
CID 71490478
(E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 163359166
(Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 98207555
(9-methylcarbazol-1-yl)-(2,3,4,5-tetramethoxyphenyl)methanone
CID 170563793
(E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 56657919
CID 131885797
CID 131885797
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
CID 46226880
1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 3666180
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
1-(3,4,5-trimethoxyphenyl)-3-[6-(3,4,5-trimethoxyphenyl)-2-pyridinyl]prop-2-en-1-one
CID 175348751

Frequently Asked Questions

What is the IUPAC name of (E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 90681574) is (E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2nccc3c4ccccc4n(C)c23)cc(OC)c1OC.
What is the InChIKey of (E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is WITKYKBKMOKQPC-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-26-19-8-6-5-7-16(19)17-11-12-25-18(23(17)26)9-10-20(27)15-13-21(28-2)24(30-4)22(14-15)29-3/h5-14H,1-4H3/b10-9+.
What are the key properties of (E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 402.45 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90681574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).