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

C28H23N3O3 — CID 137243933

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

(E)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 137243933) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is (E)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 137243933
• Molecular Formula: C28H23N3O3
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.17
• IUPAC Name: (E)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3ccc(O)cc3)n2)cc1
• InChI: InChI=1S/C28H23N3O3/c1-34-22-13-6-18(7-14-22)8-15-26(33)29-17-20-16-24-23-4-2-3-5-25(23)31-28(24)27(30-20)19-9-11-21(32)12-10-19/h2-16,31-32H,17H2,1H3,(H,29,33)/b15-8+
• InChIKey: DKUUQYGWUHBELP-OVCLIPMQSA-N
• XLogP: 5.43
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 137243933) is (E)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2cc3c([nH]c4ccccc43)c(-c3ccc(O)cc3)n2)cc1.

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

The InChIKey is DKUUQYGWUHBELP-OVCLIPMQSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-34-22-13-6-18(7-14-22)8-15-26(33)29-17-20-16-24-23-4-2-3-5-25(23)31-28(24)27(30-20)19-9-11-21(32)12-10-19/h2-16,31-32H,17H2,1H3,(H,29,33)/b15-8+.

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

(E)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)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)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 137243933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).