7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate

C97H107F4N17O5 — CID 159597774

About 7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate

7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate (PubChem CID 159597774) has the molecular formula C97H107F4N17O5 and a molecular weight of 1667.03 g/mol. Its IUPAC name is 7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate.

Molecular Properties

• Compound Name: 7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate
• PubChem CID: 159597774
• Molecular Formula: C97H107F4N17O5
• Molecular Weight: 1667.03 g/mol
• Exact Mass: 1665.86
• IUPAC Name: 7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)OC(Cn1c2c(c3cc(C)ccc31)C1CCCN1CC2)c1ccncc1.CC(=O)COC(Cn1c2c(c3cc(C)ccc31)C1CCCN1CC2)c1ccncc1.Cc1ccc2c(c1)c1c(n2CC(C)(N=[N+]=[N-])c2ccc(C(F)(F)F)nc2)CN(C)CC1.Cc1ccc2c(c1)c1c(n2CC(N=[N+]=[N-])c2ccc(F)cc2)CCN2CCCC12
• InChI: InChI=1S/C27H31N3O3.C25H29N3O2.C23H24FN5.C22H23F3N6/c1-18-5-7-22-21(16-18)27-23-4-3-14-29(23)15-11-24(27)30(22)17-25(20-9-12-28-13-10-20)33-26(32)8-6-19(2)31;1-17-5-6-21-20(14-17)25-22-4-3-12-27(22)13-9-23(25)28(21)15-24(30-16-18(2)29)19-7-10-26-11-8-19;1-15-4-9-20-18(13-15)23-21-3-2-11-28(21)12-10-22(23)29(20)14-19(26-27-25)16-5-7-17(24)8-6-16;1-14-4-6-18-17(10-14)16-8-9-30(3)12-19(16)31(18)13-21(2,28-29-26)15-5-7-20(27-11-15)22(23,24)25/h5,7,9-10,12-13,16,23,25H,3-4,6,8,11,14-15,17H2,1-2H3;5-8,10-11,14,22,24H,3-4,9,12-13,15-16H2,1-2H3;4-9,13,19,21H,2-3,10-12,14H2,1H3;4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: MLBOPBGLIAOMHO-UHFFFAOYSA-N
• XLogP: 20.49
• TPSA: 238.54 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.03
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate?

The IUPAC name of 7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate (CID 159597774) is 7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate.

What is the SMILES notation for 7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate?

The canonical SMILES for 7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate is CC(=O)CCC(=O)OC(Cn1c2c(c3cc(C)ccc31)C1CCCN1CC2)c1ccncc1.CC(=O)COC(Cn1c2c(c3cc(C)ccc31)C1CCCN1CC2)c1ccncc1.Cc1ccc2c(c1)c1c(n2CC(C)(N=[N+]=[N-])c2ccc(C(F)(F)F)nc2)CN(C)CC1.Cc1ccc2c(c1)c1c(n2CC(N=[N+]=[N-])c2ccc(F)cc2)CCN2CCCC12.

What is the InChIKey of 7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate?

The InChIKey is MLBOPBGLIAOMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3.C25H29N3O2.C23H24FN5.C22H23F3N6/c1-18-5-7-22-21(16-18)27-23-4-3-14-29(23)15-11-24(27)30(22)17-25(20-9-12-28-13-10-20)33-26(32)8-6-19(2)31;1-17-5-6-21-20(14-17)25-22-4-3-12-27(22)13-9-23(25)28(21)15-24(30-16-18(2)29)19-7-10-26-11-8-19;1-15-4-9-20-18(13-15)23-21-3-2-11-28(21)12-10-22(23)29(20)14-19(26-27-25)16-5-7-17(24)8-6-16;1-14-4-6-18-17(10-14)16-8-9-30(3)12-19(16)31(18)13-21(2,28-29-26)15-5-7-20(27-11-15)22(23,24)25/h5,7,9-10,12-13,16,23,25H,3-4,6,8,11,14-15,17H2,1-2H3;5-8,10-11,14,22,24H,3-4,9,12-13,15-16H2,1-2H3;4-9,13,19,21H,2-3,10-12,14H2,1H3;4-7,10-11H,8-9,12-13H2,1-3H3.

What are the key properties of 7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate?

7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate has a molecular weight of 1667.03 g/mol, XLogP of 20.49, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;1-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]propan-2-one;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate is sourced from PubChem (CID 159597774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).