cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol

C30H38FN3O3 — CID 142450401

About cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol

cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol (PubChem CID 142450401) has the molecular formula C30H38FN3O3 and a molecular weight of 507.65 g/mol. Its IUPAC name is cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol.

Molecular Properties

• Compound Name: cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol
• PubChem CID: 142450401
• Molecular Formula: C30H38FN3O3
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.29
• IUPAC Name: cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol
• SMILES: CO.COc1ccc2c3c([nH]c2c1)CN(C(C)c1ccccc1F)CC31CCN(C(=O)C2CCC2)CC1
• InChI: InChI=1S/C29H34FN3O2.CH4O/c1-19(22-8-3-4-9-24(22)30)33-17-26-27(23-11-10-21(35-2)16-25(23)31-26)29(18-33)12-14-32(15-13-29)28(34)20-6-5-7-20;1-2/h3-4,8-11,16,19-20,31H,5-7,12-15,17-18H2,1-2H3;2H,1H3
• InChIKey: QLZOHXAFAFFPNL-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol?

The IUPAC name of cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol (CID 142450401) is cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol.

What is the SMILES notation for cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol?

The canonical SMILES for cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol is CO.COc1ccc2c3c([nH]c2c1)CN(C(C)c1ccccc1F)CC31CCN(C(=O)C2CCC2)CC1.

What is the InChIKey of cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol?

The InChIKey is QLZOHXAFAFFPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O2.CH4O/c1-19(22-8-3-4-9-24(22)30)33-17-26-27(23-11-10-21(35-2)16-25(23)31-26)29(18-33)12-14-32(15-13-29)28(34)20-6-5-7-20;1-2/h3-4,8-11,16,19-20,31H,5-7,12-15,17-18H2,1-2H3;2H,1H3.

What are the key properties of cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol?

cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol has a molecular weight of 507.65 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[2-[1-(2-fluorophenyl)ethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methanol is sourced from PubChem (CID 142450401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).