3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol

C₇₁H₈₅F₅N₁₂O₈ — CID 159541062

About 3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol

3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol (PubChem CID 159541062) has the molecular formula C₇₁H₈₅F₅N₁₂O₈ and a molecular weight of 1329.53 g/mol. Its IUPAC name is 3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol.

Molecular Properties

• Compound Name: 3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol
• PubChem CID: 159541062
• Molecular Formula: C₇₁H₈₅F₅N₁₂O₈
• Molecular Weight: 1329.53 g/mol
• Exact Mass: 1328.65
• IUPAC Name: 3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol
• SMILES: COc1ccc2c3cc(F)nc(C)c3n(CCN(C)CCO)c2c1.COc1ccc2c3ccnc(C(F)(F)F)c3n(CCN(C)CCO)c2c1.COc1ccc2c3ccnc(C)c3n(CCN(C)CCO)c2c1.Cc1[nH]c(F)cc2c3ccc(=O)cc3n(CCN(C)CCO)c12
• InChI: InChI=1S/C18H20F3N3O2.C18H22FN3O2.C18H23N3O2.C17H20FN3O2/c1-23(9-10-25)7-8-24-15-11-12(26-2)3-4-13(15)14-5-6-22-17(16(14)24)18(19,20)21;1-12-18-15(11-17(19)20-12)14-5-4-13(24-3)10-16(14)22(18)7-6-21(2)8-9-23;1-13-18-16(6-7-19-13)15-5-4-14(23-3)12-17(15)21(18)9-8-20(2)10-11-22;1-11-17-14(10-16(18)19-11)13-4-3-12(23)9-15(13)21(17)6-5-20(2)7-8-22/h3-6,11,25H,7-10H2,1-2H3;4-5,10-11,23H,6-9H2,1-3H3;4-7,12,22H,8-11H2,1-3H3;3-4,9-10,19,22H,5-8H2,1-2H3
• InChIKey: MUTQGHOHNXVIFY-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 212.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.53
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol?

The IUPAC name of 3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol (CID 159541062) is 3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol.

What is the SMILES notation for 3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol?

The canonical SMILES for 3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol is COc1ccc2c3cc(F)nc(C)c3n(CCN(C)CCO)c2c1.COc1ccc2c3ccnc(C(F)(F)F)c3n(CCN(C)CCO)c2c1.COc1ccc2c3ccnc(C)c3n(CCN(C)CCO)c2c1.Cc1[nH]c(F)cc2c3ccc(=O)cc3n(CCN(C)CCO)c12.

What is the InChIKey of 3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol?

The InChIKey is MUTQGHOHNXVIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2.C18H22FN3O2.C18H23N3O2.C17H20FN3O2/c1-23(9-10-25)7-8-24-15-11-12(26-2)3-4-13(15)14-5-6-22-17(16(14)24)18(19,20)21;1-12-18-15(11-17(19)20-12)14-5-4-13(24-3)10-16(14)22(18)7-6-21(2)8-9-23;1-13-18-16(6-7-19-13)15-5-4-14(23-3)12-17(15)21(18)9-8-20(2)10-11-22;1-11-17-14(10-16(18)19-11)13-4-3-12(23)9-15(13)21(17)6-5-20(2)7-8-22/h3-6,11,25H,7-10H2,1-2H3;4-5,10-11,23H,6-9H2,1-3H3;4-7,12,22H,8-11H2,1-3H3;3-4,9-10,19,22H,5-8H2,1-2H3.

What are the key properties of 3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol?

3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol has a molecular weight of 1329.53 g/mol, XLogP of 10.00, 23 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-9-[2-[2-hydroxyethyl(methyl)amino]ethyl]-1-methyl-2H-pyrido[3,4-b]indol-7-one;2-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl-methylamino]ethanol;2-[2-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl-methylamino]ethanol is sourced from PubChem (CID 159541062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159541062 — identifiers, structure, computed properties (public domain)

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