2,8-dimethyl-5-(2-pyridin-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-(4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-methyl-5-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

C81H73F4N11O — CID 161049215

About 2,8-dimethyl-5-(2-pyridin-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-(4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-methyl-5-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-(2-pyridin-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-(4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-methyl-5-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 161049215) has the molecular formula C81H73F4N11O and a molecular weight of 1292.54 g/mol. Its IUPAC name is 2,8-dimethyl-5-(2-pyridin-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-(4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-methyl-5-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 2,8-dimethyl-5-(2-pyridin-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-(4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-methyl-5-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
• PubChem CID: 161049215
• Molecular Formula: C81H73F4N11O
• Molecular Weight: 1292.54 g/mol
• Exact Mass: 1291.59
• IUPAC Name: 2,8-dimethyl-5-(2-pyridin-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-(4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-methyl-5-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
• SMILES: CN1CCc2c(c3cc(C(F)(F)F)ccc3n2C#Cc2cccnc2)C1.COc1ccc(C#Cn2c3c(c4cc(F)ccc42)CN(C)CC3)cc1.Cc1ccc2c(c1)c1c(n2C#Cc2cccnc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2C#Cc2ccncc2)CCN(C)C1
• InChI: InChI=1S/C21H19FN2O.C20H16F3N3.2C20H19N3/c1-23-11-10-21-19(14-23)18-13-16(22)5-8-20(18)24(21)12-9-15-3-6-17(25-2)7-4-15;1-25-9-7-19-17(13-25)16-11-15(20(21,22)23)4-5-18(16)26(19)10-6-14-3-2-8-24-12-14;1-15-3-4-19-17(13-15)18-14-22(2)11-8-20(18)23(19)12-7-16-5-9-21-10-6-16;1-15-5-6-19-17(12-15)18-14-22(2)10-8-20(18)23(19)11-7-16-4-3-9-21-13-16/h3-8,13H,10-11,14H2,1-2H3;2-5,8,11-12H,7,9,13H2,1H3;3-6,9-10,13H,8,11,14H2,1-2H3;3-6,9,12-13H,8,10,14H2,1-2H3
• InChIKey: UBXFHQKVIHRITA-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 80.58 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.54
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-pyridin-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-(4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-methyl-5-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?

The IUPAC name of 2,8-dimethyl-5-(2-pyridin-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-(4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-methyl-5-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 161049215) is 2,8-dimethyl-5-(2-pyridin-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-(4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-methyl-5-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

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

The canonical SMILES for 2,8-dimethyl-5-(2-pyridin-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-(4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-methyl-5-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3cc(C(F)(F)F)ccc3n2C#Cc2cccnc2)C1.COc1ccc(C#Cn2c3c(c4cc(F)ccc42)CN(C)CC3)cc1.Cc1ccc2c(c1)c1c(n2C#Cc2cccnc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2C#Cc2ccncc2)CCN(C)C1.

What is the InChIKey of 2,8-dimethyl-5-(2-pyridin-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-(4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-methyl-5-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?

The InChIKey is UBXFHQKVIHRITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O.C20H16F3N3.2C20H19N3/c1-23-11-10-21-19(14-23)18-13-16(22)5-8-20(18)24(21)12-9-15-3-6-17(25-2)7-4-15;1-25-9-7-19-17(13-25)16-11-15(20(21,22)23)4-5-18(16)26(19)10-6-14-3-2-8-24-12-14;1-15-3-4-19-17(13-15)18-14-22(2)11-8-20(18)23(19)12-7-16-5-9-21-10-6-16;1-15-5-6-19-17(12-15)18-14-22(2)10-8-20(18)23(19)11-7-16-4-3-9-21-13-16/h3-8,13H,10-11,14H2,1-2H3;2-5,8,11-12H,7,9,13H2,1H3;3-6,9-10,13H,8,11,14H2,1-2H3;3-6,9,12-13H,8,10,14H2,1-2H3.

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

2,8-dimethyl-5-(2-pyridin-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-(4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-methyl-5-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 1292.54 g/mol, XLogP of 13.91, 1 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dimethyl-5-(2-pyridin-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-(4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2-methyl-5-(2-pyridin-3-ylethynyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 161049215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).