tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole

C117H126F9N19O13 — CID 157223228

About tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole

tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole (PubChem CID 157223228) has the molecular formula C117H126F9N19O13 and a molecular weight of 2177.40 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole
• PubChem CID: 157223228
• Molecular Formula: C117H126F9N19O13
• Molecular Weight: 2177.40 g/mol
• Exact Mass: 2175.96
• IUPAC Name: tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole
• SMILES: C.Cn1c2ccncc2c2ccc(-c3cnc(CCCN4CCN(C(=O)OC(C)(C)C)CC4)c(C(F)(F)F)c3)cc21.Cn1c2ccncc2c2ccc(-c3cnc(CCCN4CCN(CCCCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(C(F)(F)F)c3)cc21.Cn1c2ccncc2c2ccc(-c3cnc(CCCN4CCNCC4)c(C(F)(F)F)c3)cc21.O=CCCCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C43H44F3N7O5.C30H34F3N5O2.C25H26F3N5.C18H18N2O6.CH4/c1-50-36-13-14-47-26-33(36)30-9-7-27(23-38(30)50)28-22-34(43(44,45)46)35(48-25-28)6-5-16-52-19-17-51(18-20-52)15-3-2-4-21-58-29-8-10-31-32(24-29)42(57)53(41(31)56)37-11-12-39(54)49-40(37)55;1-29(2,3)40-28(39)38-14-12-37(13-15-38)11-5-6-25-24(30(31,32)33)16-21(18-35-25)20-7-8-22-23-19-34-10-9-26(23)36(4)27(22)17-20;1-32-23-6-7-30-16-20(23)19-5-4-17(14-24(19)32)18-13-21(25(26,27)28)22(31-15-18)3-2-10-33-11-8-29-9-12-33;21-8-2-1-3-9-26-11-4-5-12-13(10-11)18(25)20(17(12)24)14-6-7-15(22)19-16(14)23;/h7-10,13-14,22-26,37H,2-6,11-12,15-21H2,1H3,(H,49,54,55);7-10,16-19H,5-6,11-15H2,1-4H3;4-7,13-16,29H,2-3,8-12H2,1H3;4-5,8,10,14H,1-3,6-7,9H2,(H,19,22,23);1H4
• InChIKey: ATFYACINRUTPFP-UHFFFAOYSA-N
• XLogP: 18.42
• TPSA: 349.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2177.40
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole?

The IUPAC name of tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole (CID 157223228) is tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole.

What is the SMILES notation for tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole?

The canonical SMILES for tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole is C.Cn1c2ccncc2c2ccc(-c3cnc(CCCN4CCN(C(=O)OC(C)(C)C)CC4)c(C(F)(F)F)c3)cc21.Cn1c2ccncc2c2ccc(-c3cnc(CCCN4CCN(CCCCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(C(F)(F)F)c3)cc21.Cn1c2ccncc2c2ccc(-c3cnc(CCCN4CCNCC4)c(C(F)(F)F)c3)cc21.O=CCCCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole?

The InChIKey is ATFYACINRUTPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F3N7O5.C30H34F3N5O2.C25H26F3N5.C18H18N2O6.CH4/c1-50-36-13-14-47-26-33(36)30-9-7-27(23-38(30)50)28-22-34(43(44,45)46)35(48-25-28)6-5-16-52-19-17-51(18-20-52)15-3-2-4-21-58-29-8-10-31-32(24-29)42(57)53(41(31)56)37-11-12-39(54)49-40(37)55;1-29(2,3)40-28(39)38-14-12-37(13-15-38)11-5-6-25-24(30(31,32)33)16-21(18-35-25)20-7-8-22-23-19-34-10-9-26(23)36(4)27(22)17-20;1-32-23-6-7-30-16-20(23)19-5-4-17(14-24(19)32)18-13-21(25(26,27)28)22(31-15-18)3-2-10-33-11-8-29-9-12-33;21-8-2-1-3-9-26-11-4-5-12-13(10-11)18(25)20(17(12)24)14-6-7-15(22)19-16(14)23;/h7-10,13-14,22-26,37H,2-6,11-12,15-21H2,1H3,(H,49,54,55);7-10,16-19H,5-6,11-15H2,1-4H3;4-7,13-16,29H,2-3,8-12H2,1H3;4-5,8,10,14H,1-3,6-7,9H2,(H,19,22,23);1H4.

What are the key properties of tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole?

tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole has a molecular weight of 2177.40 g/mol, XLogP of 18.42, 30 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazine-1-carboxylate;5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentanal;2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione;methane;5-methyl-7-[6-(3-piperazin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-b]indole is sourced from PubChem (CID 157223228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).