2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone

C33H35ClFN3O2 — CID 66772170

About 2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone

2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone (PubChem CID 66772170) has the molecular formula C33H35ClFN3O2 and a molecular weight of 560.11 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone
• PubChem CID: 66772170
• Molecular Formula: C33H35ClFN3O2
• Molecular Weight: 560.11 g/mol
• Exact Mass: 559.24
• IUPAC Name: 2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone
• SMILES: CN(C)C(c1ccc(F)cc1)C1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)COc1ccc(Cl)cc1
• InChI: InChI=1S/C33H35ClFN3O2/c1-37(2)31(22-7-11-25(35)12-8-22)23-15-18-33(19-16-23)32-28(27-5-3-4-6-29(27)36-32)17-20-38(33)30(39)21-40-26-13-9-24(34)10-14-26/h3-14,23,31,36H,15-21H2,1-2H3
• InChIKey: UVFYEORMKXGDMC-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 48.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.11
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone?

The IUPAC name of 2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone (CID 66772170) is 2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone.

What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone?

The canonical SMILES for 2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone is CN(C)C(c1ccc(F)cc1)C1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)COc1ccc(Cl)cc1.

What is the InChIKey of 2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone?

The InChIKey is UVFYEORMKXGDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN3O2/c1-37(2)31(22-7-11-25(35)12-8-22)23-15-18-33(19-16-23)32-28(27-5-3-4-6-29(27)36-32)17-20-38(33)30(39)21-40-26-13-9-24(34)10-14-26/h3-14,23,31,36H,15-21H2,1-2H3.

What are the key properties of 2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone?

2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone has a molecular weight of 560.11 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-1-[4'-[dimethylamino-(4-fluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]ethanone is sourced from PubChem (CID 66772170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).