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

C25H24N2O4 — CID 90681579

IUPAC(E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCn1c2ccccc2c2ccnc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)c21
InChIInChI=1S/C25H24N2O4/c1-5-27-20-9-7-6-8-17(20)18-12-13-26-19(24(18)27)10-11-21(28)16-14-22(29-2)25(31-4)23(15-16)30-3/h6-15H,5H2,1-4H3/b11-10+
InChIKeyGZCHXJPJRHFKND-ZHACJKMWSA-N
MW416.48 g/mol
LogP5.13
Rot. Bonds7

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

(E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 90681579) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID90681579
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCn1c2ccccc2c2ccnc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)c21
InChIInChI=1S/C25H24N2O4/c1-5-27-20-9-7-6-8-17(20)18-12-13-26-19(24(18)27)10-11-21(28)16-14-22(29-2)25(31-4)23(15-16)30-3/h6-15H,5H2,1-4H3/b11-10+
InChIKeyGZCHXJPJRHFKND-ZHACJKMWSA-N
XLogP5.13
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 90681579) is (E)-3-(9-ethylpyrido[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-ethylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is CCn1c2ccccc2c2ccnc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)c21.
What is the InChIKey of (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is GZCHXJPJRHFKND-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-5-27-20-9-7-6-8-17(20)18-12-13-26-19(24(18)27)10-11-21(28)16-14-22(29-2)25(31-4)23(15-16)30-3/h6-15H,5H2,1-4H3/b11-10+.
What are the key properties of (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 416.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(9-ethylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90681579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).