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

C23H20N2O2 — CID 90681577

IUPAC(E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCCn1c2ccccc2c2ccnc(/C=C/C(=O)c3ccc(OC)cc3)c21
InChIInChI=1S/C23H20N2O2/c1-3-25-21-7-5-4-6-18(21)19-14-15-24-20(23(19)25)12-13-22(26)16-8-10-17(27-2)11-9-16/h4-15H,3H2,1-2H3/b13-12+
InChIKeyOACHWGYJJNICFC-OUKQBFOZSA-N
MW356.43 g/mol
LogP5.11
Rot. Bonds5

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

(E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 90681577) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID90681577
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name(E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCCn1c2ccccc2c2ccnc(/C=C/C(=O)c3ccc(OC)cc3)c21
InChIInChI=1S/C23H20N2O2/c1-3-25-21-7-5-4-6-18(21)19-14-15-24-20(23(19)25)12-13-22(26)16-8-10-17(27-2)11-9-16/h4-15H,3H2,1-2H3/b13-12+
InChIKeyOACHWGYJJNICFC-OUKQBFOZSA-N
XLogP5.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 90681577) is (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is CCn1c2ccccc2c2ccnc(/C=C/C(=O)c3ccc(OC)cc3)c21.
What is the InChIKey of (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is OACHWGYJJNICFC-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-3-25-21-7-5-4-6-18(21)19-14-15-24-20(23(19)25)12-13-22(26)16-8-10-17(27-2)11-9-16/h4-15H,3H2,1-2H3/b13-12+.
What are the key properties of (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 356.43 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90681577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).