7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole

C33H34N2O2 — CID 75070824

About 7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole

7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole (PubChem CID 75070824) has the molecular formula C33H34N2O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole
• PubChem CID: 75070824
• Molecular Formula: C33H34N2O2
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.26
• IUPAC Name: 7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole
• SMILES: CCCCOc1ccc2c3ccnc(C=Cc4ccc(OC)cc4)c3n(CCCc3ccccc3)c2c1
• InChI: InChI=1S/C33H34N2O2/c1-3-4-23-37-28-17-18-29-30-20-21-34-31(19-14-26-12-15-27(36-2)16-13-26)33(30)35(32(29)24-28)22-8-11-25-9-6-5-7-10-25/h5-7,9-10,12-21,24H,3-4,8,11,22-23H2,1-2H3
• InChIKey: DGFKUPUZAYMAHM-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole?

The IUPAC name of 7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole (CID 75070824) is 7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole.

What is the SMILES notation for 7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole?

The canonical SMILES for 7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole is CCCCOc1ccc2c3ccnc(C=Cc4ccc(OC)cc4)c3n(CCCc3ccccc3)c2c1.

What is the InChIKey of 7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole?

The InChIKey is DGFKUPUZAYMAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2/c1-3-4-23-37-28-17-18-29-30-20-21-34-31(19-14-26-12-15-27(36-2)16-13-26)33(30)35(32(29)24-28)22-8-11-25-9-6-5-7-10-25/h5-7,9-10,12-21,24H,3-4,8,11,22-23H2,1-2H3.

What are the key properties of 7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole?

7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole has a molecular weight of 490.65 g/mol, XLogP of 8.18, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butoxy-1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole is sourced from PubChem (CID 75070824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).