2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C86H76F8N8 — CID 157477836

About 2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 157477836) has the molecular formula C86H76F8N8 and a molecular weight of 1373.59 g/mol. Its IUPAC name is 2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
• PubChem CID: 157477836
• Molecular Formula: C86H76F8N8
• Molecular Weight: 1373.59 g/mol
• Exact Mass: 1372.61
• IUPAC Name: 2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
• SMILES: Cc1ccc2c(c1)c1c(n2C#Cc2ccc(C(F)(F)F)cc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(F)cc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2C#Cc2cccc(C(F)(F)F)c2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2C#Cc2cccc(F)c2)CCN(C)C1
• InChI: InChI=1S/2C22H19F3N2.2C21H19FN2/c1-15-3-8-20-18(13-15)19-14-26(2)11-10-21(19)27(20)12-9-16-4-6-17(7-5-16)22(23,24)25;1-15-6-7-20-18(12-15)19-14-26(2)10-9-21(19)27(20)11-8-16-4-3-5-17(13-16)22(23,24)25;1-15-3-8-20-18(13-15)19-14-23(2)11-10-21(19)24(20)12-9-16-4-6-17(22)7-5-16;1-15-6-7-20-18(12-15)19-14-23(2)10-9-21(19)24(20)11-8-16-4-3-5-17(22)13-16/h3-8,13H,10-11,14H2,1-2H3;3-7,12-13H,9-10,14H2,1-2H3;3-8,13H,10-11,14H2,1-2H3;3-7,12-13H,9-10,14H2,1-2H3
• InChIKey: BVUNNQHWLMPSJT-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 32.68 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1373.59
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The IUPAC name of 2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 157477836) is 2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

What is the SMILES notation for 2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The canonical SMILES for 2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)c1c(n2C#Cc2ccc(C(F)(F)F)cc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(F)cc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2C#Cc2cccc(C(F)(F)F)c2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2C#Cc2cccc(F)c2)CCN(C)C1.

What is the InChIKey of 2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The InChIKey is BVUNNQHWLMPSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19F3N2.2C21H19FN2/c1-15-3-8-20-18(13-15)19-14-26(2)11-10-21(19)27(20)12-9-16-4-6-17(7-5-16)22(23,24)25;1-15-6-7-20-18(12-15)19-14-26(2)10-9-21(19)27(20)11-8-16-4-3-5-17(13-16)22(23,24)25;1-15-3-8-20-18(13-15)19-14-23(2)11-10-21(19)24(20)12-9-16-4-6-17(22)7-5-16;1-15-6-7-20-18(12-15)19-14-23(2)10-9-21(19)24(20)11-8-16-4-3-5-17(22)13-16/h3-8,13H,10-11,14H2,1-2H3;3-7,12-13H,9-10,14H2,1-2H3;3-8,13H,10-11,14H2,1-2H3;3-7,12-13H,9-10,14H2,1-2H3.

What are the key properties of 2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 1373.59 g/mol, XLogP of 17.50, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dimethyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(3-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[2-(4-fluorophenyl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 157477836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).