(E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

C28H23N3O6 — CID 137243907

About (E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide

(E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide (PubChem CID 137243907) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is (E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
• PubChem CID: 137243907
• Molecular Formula: C28H23N3O6
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.16
• IUPAC Name: (E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
• SMILES: COc1cc(-c2nc(CNC(=O)/C=C/c3cc(O)c(O)c(O)c3)cc3c2[nH]c2ccccc23)ccc1O
• InChI: InChI=1S/C28H23N3O6/c1-37-24-12-16(7-8-21(24)32)26-27-19(18-4-2-3-5-20(18)31-27)13-17(30-26)14-29-25(35)9-6-15-10-22(33)28(36)23(34)11-15/h2-13,31-34,36H,14H2,1H3,(H,29,35)/b9-6+
• InChIKey: PTURPHLKXVYAGK-RMKNXTFCSA-N
• XLogP: 4.54
• TPSA: 147.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide (CID 137243907) is (E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide is COc1cc(-c2nc(CNC(=O)/C=C/c3cc(O)c(O)c(O)c3)cc3c2[nH]c2ccccc23)ccc1O.

What is the InChIKey of (E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?

The InChIKey is PTURPHLKXVYAGK-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-37-24-12-16(7-8-21(24)32)26-27-19(18-4-2-3-5-20(18)31-27)13-17(30-26)14-29-25(35)9-6-15-10-22(33)28(36)23(34)11-15/h2-13,31-34,36H,14H2,1H3,(H,29,35)/b9-6+.

What are the key properties of (E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide?

(E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide has a molecular weight of 497.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 137243907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).