9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole

C99H90ClF3N8 — CID 157359960

About 9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole

9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 157359960) has the molecular formula C99H90ClF3N8 and a molecular weight of 1484.31 g/mol. Its IUPAC name is 9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
• PubChem CID: 157359960
• Molecular Formula: C99H90ClF3N8
• Molecular Weight: 1484.31 g/mol
• Exact Mass: 1482.69
• IUPAC Name: 9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
• SMILES: CCC1c2c(c3cc(C)ccc3n2C#Cc2ccc(F)cc2)CCN1C.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(Cl)cc2)C(c2ccccc2)N(C)CC1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(F)cc2)C(C)N(C)CC1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(F)cc2)C(c2ccccc2)N(C)CC1
• InChI: InChI=1S/C27H23ClN2.C27H23FN2.C23H23FN2.C22H21FN2/c2*1-19-8-13-25-24(18-19)23-15-16-29(2)26(21-6-4-3-5-7-21)27(23)30(25)17-14-20-9-11-22(28)12-10-20;1-4-21-23-19(12-13-25(21)3)20-15-16(2)5-10-22(20)26(23)14-11-17-6-8-18(24)9-7-17;1-15-4-9-21-20(14-15)19-11-12-24(3)16(2)22(19)25(21)13-10-17-5-7-18(23)8-6-17/h2*3-13,18,26H,15-16H2,1-2H3;5-10,15,21H,4,12-13H2,1-3H3;4-9,14,16H,11-12H2,1-3H3
• InChIKey: BINDVZSPUAWZGQ-UHFFFAOYSA-N
• XLogP: 20.94
• TPSA: 32.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1484.31
LogP ≤ 5	20.94
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 9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?

The IUPAC name of 9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 157359960) is 9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for 9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for 9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole is CCC1c2c(c3cc(C)ccc3n2C#Cc2ccc(F)cc2)CCN1C.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(Cl)cc2)C(c2ccccc2)N(C)CC1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(F)cc2)C(C)N(C)CC1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(F)cc2)C(c2ccccc2)N(C)CC1.

What is the InChIKey of 9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?

The InChIKey is BINDVZSPUAWZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2.C27H23FN2.C23H23FN2.C22H21FN2/c2*1-19-8-13-25-24(18-19)23-15-16-29(2)26(21-6-4-3-5-7-21)27(23)30(25)17-14-20-9-11-22(28)12-10-20;1-4-21-23-19(12-13-25(21)3)20-15-16(2)5-10-22(20)26(23)14-11-17-6-8-18(24)9-7-17;1-15-4-9-21-20(14-15)19-11-12-24(3)16(2)22(19)25(21)13-10-17-5-7-18(23)8-6-17/h2*3-13,18,26H,15-16H2,1-2H3;5-10,15,21H,4,12-13H2,1-3H3;4-9,14,16H,11-12H2,1-3H3.

What are the key properties of 9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?

9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 1484.31 g/mol, XLogP of 20.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(4-chlorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-ethyl-9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-2,6-dimethyl-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[2-(4-fluorophenyl)ethynyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 157359960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).