4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde

C34H32N4O3 — CID 162706967

About 4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde

4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde (PubChem CID 162706967) has the molecular formula C34H32N4O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde
• PubChem CID: 162706967
• Molecular Formula: C34H32N4O3
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.25
• IUPAC Name: 4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde
• SMILES: COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1ccc(C=O)cc1)=NCC3
• InChI: InChI=1S/C34H32N4O3/c1-40-23-7-9-25-27-11-13-35-31(33(27)37-29(25)17-23)15-22(21-5-3-20(19-39)4-6-21)16-32-34-28(12-14-36-32)26-10-8-24(41-2)18-30(26)38-34/h3-10,17-19,22,37-38H,11-16H2,1-2H3
• InChIKey: JVAANCSWZHOVQH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 91.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde?

The IUPAC name of 4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde (CID 162706967) is 4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde.

What is the SMILES notation for 4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde?

The canonical SMILES for 4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde is COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1ccc(C=O)cc1)=NCC3.

What is the InChIKey of 4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde?

The InChIKey is JVAANCSWZHOVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O3/c1-40-23-7-9-25-27-11-13-35-31(33(27)37-29(25)17-23)15-22(21-5-3-20(19-39)4-6-21)16-32-34-28(12-14-36-32)26-10-8-24(41-2)18-30(26)38-34/h3-10,17-19,22,37-38H,11-16H2,1-2H3.

What are the key properties of 4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde?

4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde has a molecular weight of 544.66 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-bis(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propan-2-yl]benzaldehyde is sourced from PubChem (CID 162706967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).