3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol

C31H29N3O4 — CID 130269600

About 3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol

3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol (PubChem CID 130269600) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol.

Molecular Properties

• Compound Name: 3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol
• PubChem CID: 130269600
• Molecular Formula: C31H29N3O4
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.22
• IUPAC Name: 3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol
• SMILES: C=C(/C=C/c1cccc(O)c1)NCc1cc2c([nH]c3ccccc32)c(-c2cc(OC)c(OC)c(OC)c2)n1
• InChI: InChI=1S/C31H29N3O4/c1-19(12-13-20-8-7-9-23(35)14-20)32-18-22-17-25-24-10-5-6-11-26(24)34-30(25)29(33-22)21-15-27(36-2)31(38-4)28(16-21)37-3/h5-17,32,34-35H,1,18H2,2-4H3/b13-12+
• InChIKey: KRIHJHSGDMPMPZ-OUKQBFOZSA-N
• XLogP: 6.43
• TPSA: 88.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol?

The IUPAC name of 3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol (CID 130269600) is 3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol.

What is the SMILES notation for 3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol?

The canonical SMILES for 3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol is C=C(/C=C/c1cccc(O)c1)NCc1cc2c([nH]c3ccccc32)c(-c2cc(OC)c(OC)c(OC)c2)n1.

What is the InChIKey of 3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol?

The InChIKey is KRIHJHSGDMPMPZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-19(12-13-20-8-7-9-23(35)14-20)32-18-22-17-25-24-10-5-6-11-26(24)34-30(25)29(33-22)21-15-27(36-2)31(38-4)28(16-21)37-3/h5-17,32,34-35H,1,18H2,2-4H3/b13-12+.

What are the key properties of 3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol?

3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol has a molecular weight of 507.59 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E)-3-[[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methylamino]buta-1,3-dienyl]phenol is sourced from PubChem (CID 130269600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).