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

C92H97Cl3F4N8O4 — CID 158643982

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

6-chloro-1-ethyl-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 158643982) has the molecular formula C92H97Cl3F4N8O4 and a molecular weight of 1561.19 g/mol. Its IUPAC name is 6-chloro-1-ethyl-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 6-chloro-1-ethyl-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
• PubChem CID: 158643982
• Molecular Formula: C92H97Cl3F4N8O4
• Molecular Weight: 1561.19 g/mol
• Exact Mass: 1558.66
• IUPAC Name: 6-chloro-1-ethyl-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
• SMILES: CCC1c2c(c3cc(Cl)ccc3n2/C=C(\C)c2ccc(OC)c(F)c2)CCN1C.COc1ccc(/C(C)=C/n2c3c(c4cc(C)ccc42)CCN(C)C3)cc1F.COc1ccc(/C(C)=C/n2c3c(c4cc(Cl)ccc42)CCN(C)C3)cc1F.COc1ccc(/C(C)=C/n2c3c(c4cc(Cl)ccc42)CCN(C)C3C)cc1F
• InChI: InChI=1S/C24H26ClFN2O.C23H24ClFN2O.C23H25FN2O.C22H22ClFN2O/c1-5-21-24-18(10-11-27(21)3)19-13-17(25)7-8-22(19)28(24)14-15(2)16-6-9-23(29-4)20(26)12-16;1-14(16-5-8-22(28-4)20(25)11-16)13-27-21-7-6-17(24)12-19(21)18-9-10-26(3)15(2)23(18)27;1-15-5-7-21-19(11-15)18-9-10-25(3)14-22(18)26(21)13-16(2)17-6-8-23(27-4)20(24)12-17;1-14(15-4-7-22(27-3)19(24)10-15)12-26-20-6-5-16(23)11-18(20)17-8-9-25(2)13-21(17)26/h6-9,12-14,21H,5,10-11H2,1-4H3;5-8,11-13,15H,9-10H2,1-4H3;5-8,11-13H,9-10,14H2,1-4H3;4-7,10-12H,8-9,13H2,1-3H3/b15-14+;14-13+;16-13+;14-12+
• InChIKey: IASSNRJOAGKXPR-GTKGLKQPSA-N
• XLogP: 22.96
• TPSA: 69.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.19
LogP ≤ 5	22.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 6-chloro-1-ethyl-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 158643982) is 6-chloro-1-ethyl-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

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

The canonical SMILES for 6-chloro-1-ethyl-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole is CCC1c2c(c3cc(Cl)ccc3n2/C=C(\C)c2ccc(OC)c(F)c2)CCN1C.COc1ccc(/C(C)=C/n2c3c(c4cc(C)ccc42)CCN(C)C3)cc1F.COc1ccc(/C(C)=C/n2c3c(c4cc(Cl)ccc42)CCN(C)C3)cc1F.COc1ccc(/C(C)=C/n2c3c(c4cc(Cl)ccc42)CCN(C)C3C)cc1F.

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

The InChIKey is IASSNRJOAGKXPR-GTKGLKQPSA-N. The full InChI is InChI=1S/C24H26ClFN2O.C23H24ClFN2O.C23H25FN2O.C22H22ClFN2O/c1-5-21-24-18(10-11-27(21)3)19-13-17(25)7-8-22(19)28(24)14-15(2)16-6-9-23(29-4)20(26)12-16;1-14(16-5-8-22(28-4)20(25)11-16)13-27-21-7-6-17(24)12-19(21)18-9-10-26(3)15(2)23(18)27;1-15-5-7-21-19(11-15)18-9-10-25(3)14-22(18)26(21)13-16(2)17-6-8-23(27-4)20(24)12-17;1-14(15-4-7-22(27-3)19(24)10-15)12-26-20-6-5-16(23)11-18(20)17-8-9-25(2)13-21(17)26/h6-9,12-14,21H,5,10-11H2,1-4H3;5-8,11-13,15H,9-10H2,1-4H3;5-8,11-13H,9-10,14H2,1-4H3;4-7,10-12H,8-9,13H2,1-3H3/b15-14+;14-13+;16-13+;14-12+.

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

6-chloro-1-ethyl-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 1561.19 g/mol, XLogP of 22.96, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-ethyl-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;6-chloro-9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole;9-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 158643982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).