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

C22H18N2O3 — CID 90681565

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2nccc3c2[nH]c2ccccc23)cc1OC
InChIInChI=1S/C22H18N2O3/c1-26-20-10-7-14(13-21(20)27-2)19(25)9-8-18-22-16(11-12-23-18)15-5-3-4-6-17(15)24-22/h3-13,24H,1-2H3/b9-8+
InChIKeyZWEQPXSQLZNQEM-CMDGGOBGSA-N
MW358.40 g/mol
LogP4.63
Rot. Bonds5

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

(E)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one (PubChem CID 90681565) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
PubChem CID90681565
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2nccc3c2[nH]c2ccccc23)cc1OC
InChIInChI=1S/C22H18N2O3/c1-26-20-10-7-14(13-21(20)27-2)19(25)9-8-18-22-16(11-12-23-18)15-5-3-4-6-17(15)24-22/h3-13,24H,1-2H3/b9-8+
InChIKeyZWEQPXSQLZNQEM-CMDGGOBGSA-N
XLogP4.63
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
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)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one (CID 90681565) is (E)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2nccc3c2[nH]c2ccccc23)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
The InChIKey is ZWEQPXSQLZNQEM-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-26-20-10-7-14(13-21(20)27-2)19(25)9-8-18-22-16(11-12-23-18)15-5-3-4-6-17(15)24-22/h3-13,24H,1-2H3/b9-8+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one has a molecular weight of 358.40 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 90681565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).