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

C23H20N2O4 — CID 90681566

IUPAC(E)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2nccc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H20N2O4/c1-27-20-12-14(13-21(28-2)23(20)29-3)19(26)9-8-18-22-16(10-11-24-18)15-6-4-5-7-17(15)25-22/h4-13,25H,1-3H3/b9-8+
InChIKeyHOLSELMPBDPWCQ-CMDGGOBGSA-N
MW388.42 g/mol
LogP4.64
Rot. Bonds6

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

(E)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 90681566) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is (E)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID90681566
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name(E)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2nccc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H20N2O4/c1-27-20-12-14(13-21(28-2)23(20)29-3)19(26)9-8-18-22-16(10-11-24-18)15-6-4-5-7-17(15)25-22/h4-13,25H,1-3H3/b9-8+
InChIKeyHOLSELMPBDPWCQ-CMDGGOBGSA-N
XLogP4.64
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
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)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 90681566) is (E)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2nccc3c2[nH]c2ccccc23)cc(OC)c1OC.
What is the InChIKey of (E)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is HOLSELMPBDPWCQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-27-20-12-14(13-21(28-2)23(20)29-3)19(26)9-8-18-22-16(10-11-24-18)15-6-4-5-7-17(15)25-22/h4-13,25H,1-3H3/b9-8+.
What are the key properties of (E)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 388.42 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(9H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90681566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).