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

C29H34FN3O3 — CID 135381931

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

cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone (PubChem CID 135381931) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone
• PubChem CID: 135381931
• Molecular Formula: C29H34FN3O3
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.26
• IUPAC Name: cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone
• SMILES: COc1ccc2c3c([nH]c2c1)C(C(=O)C1CCC1)N(C(CO)c1ccccc1F)CC31CCNCC1
• InChI: InChI=1S/C29H34FN3O3/c1-36-19-9-10-21-23(15-19)32-26-25(21)29(11-13-31-14-12-29)17-33(27(26)28(35)18-5-4-6-18)24(16-34)20-7-2-3-8-22(20)30/h2-3,7-10,15,18,24,27,31-32,34H,4-6,11-14,16-17H2,1H3
• InChIKey: BVHPEWMVCNSIJO-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 77.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone (CID 135381931) is cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone.

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

The canonical SMILES for cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone is COc1ccc2c3c([nH]c2c1)C(C(=O)C1CCC1)N(C(CO)c1ccccc1F)CC31CCNCC1.

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

The InChIKey is BVHPEWMVCNSIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-36-19-9-10-21-23(15-19)32-26-25(21)29(11-13-31-14-12-29)17-33(27(26)28(35)18-5-4-6-18)24(16-34)20-7-2-3-8-22(20)30/h2-3,7-10,15,18,24,27,31-32,34H,4-6,11-14,16-17H2,1H3.

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

cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone has a molecular weight of 491.61 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 135381931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).