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

C27H21N3O3 — CID 137243925

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

(E)-3-(3-hydroxyphenyl)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 137243925) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is (E)-3-(3-hydroxyphenyl)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-hydroxyphenyl)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
• PubChem CID: 137243925
• Molecular Formula: C27H21N3O3
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.16
• IUPAC Name: (E)-3-(3-hydroxyphenyl)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cccc(O)c1)NCc1cc2c([nH]c3ccccc32)c(-c2ccc(O)cc2)n1
• InChI: InChI=1S/C27H21N3O3/c31-20-11-9-18(10-12-20)26-27-23(22-6-1-2-7-24(22)30-27)15-19(29-26)16-28-25(33)13-8-17-4-3-5-21(32)14-17/h1-15,30-32H,16H2,(H,28,33)/b13-8+
• InChIKey: RCROPMHDNBFSBO-MDWZMJQESA-N
• XLogP: 5.12
• TPSA: 98.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
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)-3-(3-hydroxyphenyl)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(3-hydroxyphenyl)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 137243925) is (E)-3-(3-hydroxyphenyl)-N-[[1-(4-hydroxyphenyl)-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-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3-hydroxyphenyl)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is O=C(/C=C/c1cccc(O)c1)NCc1cc2c([nH]c3ccccc32)c(-c2ccc(O)cc2)n1.

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

The InChIKey is RCROPMHDNBFSBO-MDWZMJQESA-N. The full InChI is InChI=1S/C27H21N3O3/c31-20-11-9-18(10-12-20)26-27-23(22-6-1-2-7-24(22)30-27)15-19(29-26)16-28-25(33)13-8-17-4-3-5-21(32)14-17/h1-15,30-32H,16H2,(H,28,33)/b13-8+.

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

(E)-3-(3-hydroxyphenyl)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide has a molecular weight of 435.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-hydroxyphenyl)-N-[[1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 137243925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).