cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

C32H40FN3O4 — CID 142475533

About cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (PubChem CID 142475533) has the molecular formula C32H40FN3O4 and a molecular weight of 549.69 g/mol. Its IUPAC name is cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
• PubChem CID: 142475533
• Molecular Formula: C32H40FN3O4
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.30
• IUPAC Name: cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
• SMILES: COc1ccc2c3c(n(CCOCCO)c2c1)CN(Cc1ccccc1F)CC31CCN(C(=O)C2CCC2)CC1
• InChI: InChI=1S/C32H40FN3O4/c1-39-25-9-10-26-28(19-25)36(15-17-40-18-16-37)29-21-34(20-24-5-2-3-8-27(24)33)22-32(30(26)29)11-13-35(14-12-32)31(38)23-6-4-7-23/h2-3,5,8-10,19,23,37H,4,6-7,11-18,20-22H2,1H3
• InChIKey: JFLJDSCGGHNCHM-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 67.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?

The IUPAC name of cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (CID 142475533) is cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.

What is the SMILES notation for cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is COc1ccc2c3c(n(CCOCCO)c2c1)CN(Cc1ccccc1F)CC31CCN(C(=O)C2CCC2)CC1.

What is the InChIKey of cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?

The InChIKey is JFLJDSCGGHNCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O4/c1-39-25-9-10-26-28(19-25)36(15-17-40-18-16-37)29-21-34(20-24-5-2-3-8-27(24)33)22-32(30(26)29)11-13-35(14-12-32)31(38)23-6-4-7-23/h2-3,5,8-10,19,23,37H,4,6-7,11-18,20-22H2,1H3.

What are the key properties of cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?

cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone has a molecular weight of 549.69 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[2-[(2-fluorophenyl)methyl]-9-[2-(2-hydroxyethoxy)ethyl]-7-methoxyspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 142475533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).