Tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one

C₈₀H₉₁F₁₀N₁₅O₇ — CID 158067755

About Tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one

Tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one (PubChem CID 158067755) has the molecular formula C₈₀H₉₁F₁₀N₁₅O₇ and a molecular weight of 1564.69 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one.

Molecular Properties

• Compound Name: Tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one
• PubChem CID: 158067755
• Molecular Formula: C₈₀H₉₁F₁₀N₁₅O₇
• Molecular Weight: 1564.69 g/mol
• Exact Mass: 1563.71
• IUPAC Name: tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one
• SMILES: CC(C)(C)OC(=O)N1CCN(CCn2c3cc(=O)ccc3c3cc[nH]c(C(F)(F)F)c32)CC1.COc1ccc2c3cc(F)nc(C)c3n(CC(C)N3CCOCC3)c2c1.COc1ccc2c3ccnc(C(F)(F)F)c3n(CCN3CCNCC3)c2c1.O=c1ccc2c3cc[nH]c(C(F)(F)F)c3n(CCN3CCNCC3)c2c1
• InChI: InChI=1S/C23H27F3N4O3.C20H24FN3O2.C19H21F3N4O.C18H19F3N4O/c1-22(2,3)33-21(32)29-11-8-28(9-12-29)10-13-30-18-14-15(31)4-5-16(18)17-6-7-27-20(19(17)30)23(24,25)26;1-13(23-6-8-26-9-7-23)12-24-18-10-15(25-3)4-5-16(18)17-11-19(21)22-14(2)20(17)24;1-27-13-2-3-14-15-4-5-24-18(19(20,21)22)17(15)26(16(14)12-13)11-10-25-8-6-23-7-9-25;19-18(20,21)17-16-14(3-4-23-17)13-2-1-12(26)11-15(13)25(16)10-9-24-7-5-22-6-8-24/h4-7,14,27H,8-13H2,1-3H3;4-5,10-11,13H,6-9,12H2,1-3H3;2-5,12,23H,6-11H2,1H3;1-4,11,22-23H,5-10H2
• InChIKey: NUKMZJRRJDKIDB-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 205.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.69
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	4
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 Tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one?

The IUPAC name of Tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one (CID 158067755) is tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one.

What is the SMILES notation for Tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one?

The canonical SMILES for Tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one is CC(C)(C)OC(=O)N1CCN(CCn2c3cc(=O)ccc3c3cc[nH]c(C(F)(F)F)c32)CC1.COc1ccc2c3cc(F)nc(C)c3n(CC(C)N3CCOCC3)c2c1.COc1ccc2c3ccnc(C(F)(F)F)c3n(CCN3CCNCC3)c2c1.O=c1ccc2c3cc[nH]c(C(F)(F)F)c3n(CCN3CCNCC3)c2c1.

What is the InChIKey of Tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one?

The InChIKey is NUKMZJRRJDKIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3.C20H24FN3O2.C19H21F3N4O.C18H19F3N4O/c1-22(2,3)33-21(32)29-11-8-28(9-12-29)10-13-30-18-14-15(31)4-5-16(18)17-6-7-27-20(19(17)30)23(24,25)26;1-13(23-6-8-26-9-7-23)12-24-18-10-15(25-3)4-5-16(18)17-11-19(21)22-14(2)20(17)24;1-27-13-2-3-14-15-4-5-24-18(19(20,21)22)17(15)26(16(14)12-13)11-10-25-8-6-23-7-9-25;19-18(20,21)17-16-14(3-4-23-17)13-2-1-12(26)11-15(13)25(16)10-9-24-7-5-22-6-8-24/h4-7,14,27H,8-13H2,1-3H3;4-5,10-11,13H,6-9,12H2,1-3H3;2-5,12,23H,6-11H2,1H3;1-4,11,22-23H,5-10H2.

What are the key properties of Tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one?

Tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one has a molecular weight of 1564.69 g/mol, XLogP of 12.95, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[2-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]ethyl]piperazine-1-carboxylate;4-[1-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)propan-2-yl]morpholine;7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one is sourced from PubChem (CID 158067755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158067755 — identifiers, structure, computed properties (public domain)

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