[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone

C31H28F5N3O — CID 140741652

About [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone

[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone (PubChem CID 140741652) has the molecular formula C31H28F5N3O and a molecular weight of 553.58 g/mol. Its IUPAC name is [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone.

Molecular Properties

• Compound Name: [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone
• PubChem CID: 140741652
• Molecular Formula: C31H28F5N3O
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.22
• IUPAC Name: [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone
• SMILES: CN(C)c1c(F)cccc1C1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)c1cc(F)c(F)c(F)c1F
• InChI: InChI=1S/C31H28F5N3O/c1-38(2)28-18(7-5-8-22(28)32)17-10-13-31(14-11-17)29-20(19-6-3-4-9-24(19)37-29)12-15-39(31)30(40)21-16-23(33)26(35)27(36)25(21)34/h3-9,16-17,37H,10-15H2,1-2H3
• InChIKey: TXXQDOLQNQMQRE-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone?

The IUPAC name of [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone (CID 140741652) is [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone.

What is the SMILES notation for [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone?

The canonical SMILES for [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone is CN(C)c1c(F)cccc1C1CCC2(CC1)c1[nH]c3ccccc3c1CCN2C(=O)c1cc(F)c(F)c(F)c1F.

What is the InChIKey of [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone?

The InChIKey is TXXQDOLQNQMQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F5N3O/c1-38(2)28-18(7-5-8-22(28)32)17-10-13-31(14-11-17)29-20(19-6-3-4-9-24(19)37-29)12-15-39(31)30(40)21-16-23(33)26(35)27(36)25(21)34/h3-9,16-17,37H,10-15H2,1-2H3.

What are the key properties of [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone?

[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone has a molecular weight of 553.58 g/mol, XLogP of 7.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone is sourced from PubChem (CID 140741652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).