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

C87H104F10N16O8 — CID 162028240

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

tert-butyl 4-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]propyl]piperazine-1-carboxylate;7-methoxy-9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one (PubChem CID 162028240) has the molecular formula C87H104F10N16O8 and a molecular weight of 1691.87 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]propyl]piperazine-1-carboxylate;7-methoxy-9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]propyl]piperazine-1-carboxylate;7-methoxy-9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one
• PubChem CID: 162028240
• Molecular Formula: C87H104F10N16O8
• Molecular Weight: 1691.87 g/mol
• Exact Mass: 1690.81
• IUPAC Name: tert-butyl 4-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]propyl]piperazine-1-carboxylate;7-methoxy-9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one
• SMILES: CC(C)(C)OC(=O)N1CCN(CCCn2c3cc(=O)ccc3c3cc[nH]c(C(F)(F)F)c32)CC1.COc1ccc2c3cc(F)nc(C)c3n(CCN3CCN(C(=O)OC(C)(C)C)CC3)c2c1.COc1ccc2c3ccnc(C(F)(F)F)c3n(CCCN3CCNCC3)c2c1.O=c1ccc2c3cc[nH]c(C(F)(F)F)c3n(CCCN3CCNCC3)c2c1
• InChI: InChI=1S/C24H29F3N4O3.C24H31FN4O3.C20H23F3N4O.C19H21F3N4O/c1-23(2,3)34-22(33)30-13-11-29(12-14-30)9-4-10-31-19-15-16(32)5-6-17(19)18-7-8-28-21(20(18)31)24(25,26)27;1-16-22-19(15-21(25)26-16)18-7-6-17(31-5)14-20(18)29(22)13-10-27-8-11-28(12-9-27)23(30)32-24(2,3)4;1-28-14-3-4-15-16-5-6-25-19(20(21,22)23)18(16)27(17(15)13-14)10-2-9-26-11-7-24-8-12-26;20-19(21,22)18-17-15(4-5-24-18)14-3-2-13(27)12-16(14)26(17)9-1-8-25-10-6-23-7-11-25/h5-8,15,28H,4,9-14H2,1-3H3;6-7,14-15H,8-13H2,1-5H3;3-6,13,24H,2,7-12H2,1H3;2-5,12,23-24H,1,6-11H2
• InChIKey: SKTOMGXIXHGWTE-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 225.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.87
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]propyl]piperazine-1-carboxylate;7-methoxy-9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one?

The IUPAC name of tert-butyl 4-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]propyl]piperazine-1-carboxylate;7-methoxy-9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one (CID 162028240) is tert-butyl 4-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]propyl]piperazine-1-carboxylate;7-methoxy-9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one.

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

The canonical SMILES for tert-butyl 4-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]propyl]piperazine-1-carboxylate;7-methoxy-9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one is CC(C)(C)OC(=O)N1CCN(CCCn2c3cc(=O)ccc3c3cc[nH]c(C(F)(F)F)c32)CC1.COc1ccc2c3cc(F)nc(C)c3n(CCN3CCN(C(=O)OC(C)(C)C)CC3)c2c1.COc1ccc2c3ccnc(C(F)(F)F)c3n(CCCN3CCNCC3)c2c1.O=c1ccc2c3cc[nH]c(C(F)(F)F)c3n(CCCN3CCNCC3)c2c1.

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

The InChIKey is SKTOMGXIXHGWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3.C24H31FN4O3.C20H23F3N4O.C19H21F3N4O/c1-23(2,3)34-22(33)30-13-11-29(12-14-30)9-4-10-31-19-15-16(32)5-6-17(19)18-7-8-28-21(20(18)31)24(25,26)27;1-16-22-19(15-21(25)26-16)18-7-6-17(31-5)14-20(18)29(22)13-10-27-8-11-28(12-9-27)23(30)32-24(2,3)4;1-28-14-3-4-15-16-5-6-25-19(20(21,22)23)18(16)27(17(15)13-14)10-2-9-26-11-7-24-8-12-26;20-19(21,22)18-17-15(4-5-24-18)14-3-2-13(27)12-16(14)26(17)9-1-8-25-10-6-23-7-11-25/h5-8,15,28H,4,9-14H2,1-3H3;6-7,14-15H,8-13H2,1-5H3;3-6,13,24H,2,7-12H2,1H3;2-5,12,23-24H,1,6-11H2.

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

tert-butyl 4-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]propyl]piperazine-1-carboxylate;7-methoxy-9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one has a molecular weight of 1691.87 g/mol, XLogP of 14.95, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(3-fluoro-7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)ethyl]piperazine-1-carboxylate;tert-butyl 4-[3-[7-oxo-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-9-yl]propyl]piperazine-1-carboxylate;7-methoxy-9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)pyrido[3,4-b]indole;9-(3-piperazin-1-ylpropyl)-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one is sourced from PubChem (CID 162028240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).