[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone

C32H30F5N3O — CID 140528573

About [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone

[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone (PubChem CID 140528573) has the molecular formula C32H30F5N3O and a molecular weight of 567.60 g/mol. Its IUPAC name is [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 140528573
• Molecular Formula: C32H30F5N3O
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.23
• IUPAC Name: [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
• SMILES: CN(C)C1(c2cccc(F)c2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)c1ccc(C(F)(F)F)c(F)c1
• InChI: InChI=1S/C32H30F5N3O/c1-39(2)30(21-6-5-7-22(33)19-21)13-15-31(16-14-30)28-24(23-8-3-4-9-27(23)38-28)12-17-40(31)29(41)20-10-11-25(26(34)18-20)32(35,36)37/h3-11,18-19,38H,12-17H2,1-2H3
• InChIKey: HKZVPAFISCXWIB-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone (CID 140528573) is [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone.

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

The canonical SMILES for [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone is CN(C)C1(c2cccc(F)c2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)c1ccc(C(F)(F)F)c(F)c1.

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

The InChIKey is HKZVPAFISCXWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F5N3O/c1-39(2)30(21-6-5-7-22(33)19-21)13-15-31(16-14-30)28-24(23-8-3-4-9-27(23)38-28)12-17-40(31)29(41)20-10-11-25(26(34)18-20)32(35,36)37/h3-11,18-19,38H,12-17H2,1-2H3.

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

[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 567.60 g/mol, XLogP of 7.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 140528573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).