[2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone

C29H34BrN3O3 — CID 142450359

About [2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone

[2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone (PubChem CID 142450359) has the molecular formula C29H34BrN3O3 and a molecular weight of 552.51 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone.

Molecular Properties

• Compound Name: [2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
• PubChem CID: 142450359
• Molecular Formula: C29H34BrN3O3
• Molecular Weight: 552.51 g/mol
• Exact Mass: 551.18
• IUPAC Name: [2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
• SMILES: COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccccc1Br)CC31CCN(C(=O)C2CCC2)CC1
• InChI: InChI=1S/C29H34BrN3O3/c1-36-21-9-10-22-24(15-21)31-27-25(17-34)33(16-20-5-2-3-8-23(20)30)18-29(26(22)27)11-13-32(14-12-29)28(35)19-6-4-7-19/h2-3,5,8-10,15,19,25,31,34H,4,6-7,11-14,16-18H2,1H3
• InChIKey: DHZCFDYMVIBEAV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone?

The IUPAC name of [2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone (CID 142450359) is [2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone.

What is the SMILES notation for [2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone?

The canonical SMILES for [2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone is COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccccc1Br)CC31CCN(C(=O)C2CCC2)CC1.

What is the InChIKey of [2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone?

The InChIKey is DHZCFDYMVIBEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O3/c1-36-21-9-10-22-24(15-21)31-27-25(17-34)33(16-20-5-2-3-8-23(20)30)18-29(26(22)27)11-13-32(14-12-29)28(35)19-6-4-7-19/h2-3,5,8-10,15,19,25,31,34H,4,6-7,11-14,16-18H2,1H3.

What are the key properties of [2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone?

[2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone has a molecular weight of 552.51 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone is sourced from PubChem (CID 142450359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).