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

C31H30F3N3O — CID 11956985

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

(3,4-difluorophenyl)-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone (PubChem CID 11956985) has the molecular formula C31H30F3N3O and a molecular weight of 517.60 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone.

Molecular Properties

• Compound Name: (3,4-difluorophenyl)-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone
• PubChem CID: 11956985
• Molecular Formula: C31H30F3N3O
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.23
• IUPAC Name: (3,4-difluorophenyl)-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone
• SMILES: CN(C)C1(c2cccc(F)c2)CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H30F3N3O/c1-36(2)30(21-6-5-7-22(32)19-21)13-15-31(16-14-30)28-24(23-8-3-4-9-27(23)35-28)12-17-37(31)29(38)20-10-11-25(33)26(34)18-20/h3-11,18-19,35H,12-17H2,1-2H3
• InChIKey: XBUKQAVITLWMEJ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (3,4-difluorophenyl)-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone (CID 11956985) is (3,4-difluorophenyl)-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone.

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

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

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

The InChIKey is XBUKQAVITLWMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O/c1-36(2)30(21-6-5-7-22(32)19-21)13-15-31(16-14-30)28-24(23-8-3-4-9-27(23)35-28)12-17-37(31)29(38)20-10-11-25(33)26(34)18-20/h3-11,18-19,35H,12-17H2,1-2H3.

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

(3,4-difluorophenyl)-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone has a molecular weight of 517.60 g/mol, XLogP of 6.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-difluorophenyl)-[1'-(dimethylamino)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]methanone is sourced from PubChem (CID 11956985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).