4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde

C25H22N2O2 — CID 87562467

About 4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde

4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde (PubChem CID 87562467) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde
• PubChem CID: 87562467
• Molecular Formula: C25H22N2O2
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.17
• IUPAC Name: 4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde
• SMILES: COc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ccc(C=O)cc2)cc1
• InChI: InChI=1S/C25H22N2O2/c1-29-20-12-8-18(9-13-20)25-24-22(21-4-2-3-5-23(21)26-24)14-15-27(25)19-10-6-17(16-28)7-11-19/h2-13,16,25-26H,14-15H2,1H3
• InChIKey: ADFXCSWXHCNULQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde?

The IUPAC name of 4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde (CID 87562467) is 4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde.

What is the SMILES notation for 4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde?

The canonical SMILES for 4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde is COc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ccc(C=O)cc2)cc1.

What is the InChIKey of 4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde?

The InChIKey is ADFXCSWXHCNULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-29-20-12-8-18(9-13-20)25-24-22(21-4-2-3-5-23(21)26-24)14-15-27(25)19-10-6-17(16-28)7-11-19/h2-13,16,25-26H,14-15H2,1H3.

What are the key properties of 4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde?

4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde has a molecular weight of 382.46 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]benzaldehyde is sourced from PubChem (CID 87562467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).