2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium

C35H32FN2O+ — CID 171343692

About 2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium

2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium (PubChem CID 171343692) has the molecular formula C35H32FN2O+ and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium.

Molecular Properties

• Compound Name: 2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
• PubChem CID: 171343692
• Molecular Formula: C35H32FN2O+
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.25
• IUPAC Name: 2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
• SMILES: Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccc(F)cc3)cc1n2CCCc1ccccc1
• InChI: InChI=1S/C35H32FN2O/c1-26-35-33(20-22-37(26)24-28-11-6-3-7-12-28)32-19-18-31(39-25-29-14-16-30(36)17-15-29)23-34(32)38(35)21-8-13-27-9-4-2-5-10-27/h2-7,9-12,14-20,22-23H,8,13,21,24-25H2,1H3/q+1
• InChIKey: VVKNQTMZYAKSGX-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 18.04 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium?

The IUPAC name of 2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium (CID 171343692) is 2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium.

What is the SMILES notation for 2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium?

The canonical SMILES for 2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium is Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccc(F)cc3)cc1n2CCCc1ccccc1.

What is the InChIKey of 2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium?

The InChIKey is VVKNQTMZYAKSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN2O/c1-26-35-33(20-22-37(26)24-28-11-6-3-7-12-28)32-19-18-31(39-25-29-14-16-30(36)17-15-29)23-34(32)38(35)21-8-13-27-9-4-2-5-10-27/h2-7,9-12,14-20,22-23H,8,13,21,24-25H2,1H3/q+1.

What are the key properties of 2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium?

2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium has a molecular weight of 515.65 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 171343692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).