6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole

C92H94Cl4F2N8O2 — CID 158591276

About 6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole

6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 158591276) has the molecular formula C92H94Cl4F2N8O2 and a molecular weight of 1523.63 g/mol. Its IUPAC name is 6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
• PubChem CID: 158591276
• Molecular Formula: C92H94Cl4F2N8O2
• Molecular Weight: 1523.63 g/mol
• Exact Mass: 1520.62
• IUPAC Name: 6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
• SMILES: C/C(=C\n1c2c(c3cc(C)ccc31)CCN(C)C2C)c1ccc(Cl)cc1.CCC1c2c(c3cc(C)ccc3n2/C=C(\C)c2ccc(Cl)cc2)CCN1C.CCC1c2c(c3cc(Cl)ccc3n2C#Cc2ccc(OC)c(F)c2)CCN1C.COc1ccc(C#Cn2c3c(c4cc(Cl)ccc42)CCN(C)C3C)cc1F
• InChI: InChI=1S/C24H27ClN2.C23H22ClFN2O.C23H25ClN2.C22H20ClFN2O/c1-5-22-24-20(12-13-26(22)4)21-14-16(2)6-11-23(21)27(24)15-17(3)18-7-9-19(25)10-8-18;1-4-20-23-17(10-11-26(20)2)18-14-16(24)6-7-21(18)27(23)12-9-15-5-8-22(28-3)19(25)13-15;1-15-5-10-22-21(13-15)20-11-12-25(4)17(3)23(20)26(22)14-16(2)18-6-8-19(24)9-7-18;1-14-22-17(9-10-25(14)2)18-13-16(23)5-6-20(18)26(22)11-8-15-4-7-21(27-3)19(24)12-15/h6-11,14-15,22H,5,12-13H2,1-4H3;5-8,13-14,20H,4,10-11H2,1-3H3;5-10,13-14,17H,11-12H2,1-4H3;4-7,12-14H,9-10H2,1-3H3/b17-15+;;16-14+
• InChIKey: HULXUIFVIKNFRC-DKPQJLTDSA-N
• XLogP: 22.82
• TPSA: 51.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1523.63
LogP ≤ 5	22.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?

The IUPAC name of 6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 158591276) is 6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for 6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for 6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole is C/C(=C\n1c2c(c3cc(C)ccc31)CCN(C)C2C)c1ccc(Cl)cc1.CCC1c2c(c3cc(C)ccc3n2/C=C(\C)c2ccc(Cl)cc2)CCN1C.CCC1c2c(c3cc(Cl)ccc3n2C#Cc2ccc(OC)c(F)c2)CCN1C.COc1ccc(C#Cn2c3c(c4cc(Cl)ccc42)CCN(C)C3C)cc1F.

What is the InChIKey of 6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?

The InChIKey is HULXUIFVIKNFRC-DKPQJLTDSA-N. The full InChI is InChI=1S/C24H27ClN2.C23H22ClFN2O.C23H25ClN2.C22H20ClFN2O/c1-5-22-24-20(12-13-26(22)4)21-14-16(2)6-11-23(21)27(24)15-17(3)18-7-9-19(25)10-8-18;1-4-20-23-17(10-11-26(20)2)18-14-16(24)6-7-21(18)27(23)12-9-15-5-8-22(28-3)19(25)13-15;1-15-5-10-22-21(13-15)20-11-12-25(4)17(3)23(20)26(22)14-16(2)18-6-8-19(24)9-7-18;1-14-22-17(9-10-25(14)2)18-13-16(23)5-6-20(18)26(22)11-8-15-4-7-21(27-3)19(24)12-15/h6-11,14-15,22H,5,12-13H2,1-4H3;5-8,13-14,20H,4,10-11H2,1-3H3;5-10,13-14,17H,11-12H2,1-4H3;4-7,12-14H,9-10H2,1-3H3/b17-15+;;16-14+;.

What are the key properties of 6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?

6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 1523.63 g/mol, XLogP of 22.82, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-ethyl-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[2-(3-fluoro-4-methoxyphenyl)ethynyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1-ethyl-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(4-chlorophenyl)prop-1-enyl]-1,2,6-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 158591276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).