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

C23H20N2O3 — CID 90681573

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2nccc3c4ccccc4n(C)c23)cc1OC
InChIInChI=1S/C23H20N2O3/c1-25-19-7-5-4-6-16(19)17-12-13-24-18(23(17)25)9-10-20(26)15-8-11-21(27-2)22(14-15)28-3/h4-14H,1-3H3/b10-9+
InChIKeyYRKMVHBLAXVJJF-MDZDMXLPSA-N
MW372.42 g/mol
LogP4.64
Rot. Bonds5

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

(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one (PubChem CID 90681573) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-(9-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one
PubChem CID90681573
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2nccc3c4ccccc4n(C)c23)cc1OC
InChIInChI=1S/C23H20N2O3/c1-25-19-7-5-4-6-16(19)17-12-13-24-18(23(17)25)9-10-20(26)15-8-11-21(27-2)22(14-15)28-3/h4-14H,1-3H3/b10-9+
InChIKeyYRKMVHBLAXVJJF-MDZDMXLPSA-N
XLogP4.64
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(9-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(9-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one (CID 90681573) is (E)-1-(3,4-dimethoxyphenyl)-3-(9-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-(9-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-(9-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2nccc3c4ccccc4n(C)c23)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-(9-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The InChIKey is YRKMVHBLAXVJJF-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-25-19-7-5-4-6-16(19)17-12-13-24-18(23(17)25)9-10-20(26)15-8-11-21(27-2)22(14-15)28-3/h4-14H,1-3H3/b10-9+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-(9-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one has a molecular weight of 372.42 g/mol, XLogP of 4.64, 5 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-methylpyrido[3,4-b]indol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 90681573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).