(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide

C28H23N3O3 — CID 130246825

IUPAC(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(-c2nc(CNC(=O)/C=C/c3cccc(O)c3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C28H23N3O3/c1-34-22-12-10-19(11-13-22)27-28-24(23-7-2-3-8-25(23)31-28)16-20(30-27)17-29-26(33)14-9-18-5-4-6-21(32)15-18/h2-16,31-32H,17H2,1H3,(H,29,33)/b14-9+
InChIKeyAYHPBHOMWOJVIC-NTEUORMPSA-N
MW449.51 g/mol
LogP5.43
Rot. Bonds6

About (E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide

(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 130246825) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is (E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
PubChem CID130246825
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(-c2nc(CNC(=O)/C=C/c3cccc(O)c3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C28H23N3O3/c1-34-22-12-10-19(11-13-22)27-28-24(23-7-2-3-8-25(23)31-28)16-20(30-27)17-29-26(33)14-9-18-5-4-6-21(32)15-18/h2-16,31-32H,17H2,1H3,(H,29,33)/b14-9+
InChIKeyAYHPBHOMWOJVIC-NTEUORMPSA-N
XLogP5.43
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.43
H-Bond Donors ≤ 53
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-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 130246825) is (E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is COc1ccc(-c2nc(CNC(=O)/C=C/c3cccc(O)c3)cc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of (E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
The InChIKey is AYHPBHOMWOJVIC-NTEUORMPSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-34-22-12-10-19(11-13-22)27-28-24(23-7-2-3-8-25(23)31-28)16-20(30-27)17-29-26(33)14-9-18-5-4-6-21(32)15-18/h2-16,31-32H,17H2,1H3,(H,29,33)/b14-9+.
What are the key properties of (E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?
(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide has a molecular weight of 449.51 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxyphenyl)-N-[[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 130246825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).