7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid

C93H105FN22O3 — CID 159328794

About 7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid

7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid (PubChem CID 159328794) has the molecular formula C93H105FN22O3 and a molecular weight of 1598.01 g/mol. Its IUPAC name is 7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid.

Molecular Properties

• Compound Name: 7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid
• PubChem CID: 159328794
• Molecular Formula: C93H105FN22O3
• Molecular Weight: 1598.01 g/mol
• Exact Mass: 1596.87
• IUPAC Name: 7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid
• SMILES: Cc1ccc2c(c1)c1c(n2CC(C)(N=[N+]=[N-])c2ccc(F)cc2)CCN2CCCC12.Cc1ccc2c(c1)c1c(n2CC(C)(N=[N+]=[N-])c2cnccn2)CCN2CCCC12.Cc1ccc2c(c1)c1c(n2CC(N=[N+]=[N-])c2cnccn2)CCN2CCCC12.Cc1ccc2c(c1)c1c(n2CC(OCCCC(=O)O)c2ccncc2)CCN2CCCC12
• InChI: InChI=1S/C26H31N3O3.C24H26FN5.C22H25N7.C21H23N7/c1-18-6-7-21-20(16-18)26-22-4-2-13-28(22)14-10-23(26)29(21)17-24(19-8-11-27-12-9-19)32-15-3-5-25(30)31;1-16-5-10-20-19(14-16)23-21-4-3-12-29(21)13-11-22(23)30(20)15-24(2,27-28-26)17-6-8-18(25)9-7-17;1-15-5-6-17-16(12-15)21-18-4-3-10-28(18)11-7-19(21)29(17)14-22(2,26-27-23)20-13-24-8-9-25-20;1-14-4-5-18-15(11-14)21-19-3-2-9-27(19)10-6-20(21)28(18)13-17(25-26-22)16-12-23-7-8-24-16/h6-9,11-12,16,22,24H,2-5,10,13-15,17H2,1H3,(H,30,31);5-10,14,21H,3-4,11-13,15H2,1-2H3;5-6,8-9,12-13,18H,3-4,7,10-11,14H2,1-2H3;4-5,7-8,11-12,17,19H,2-3,6,9-10,13H2,1H3
• InChIKey: LESCLCLLFGXFNO-UHFFFAOYSA-N
• XLogP: 19.81
• TPSA: 289.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.01
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	1
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid?

The IUPAC name of 7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid (CID 159328794) is 7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid.

What is the SMILES notation for 7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid?

The canonical SMILES for 7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid is Cc1ccc2c(c1)c1c(n2CC(C)(N=[N+]=[N-])c2ccc(F)cc2)CCN2CCCC12.Cc1ccc2c(c1)c1c(n2CC(C)(N=[N+]=[N-])c2cnccn2)CCN2CCCC12.Cc1ccc2c(c1)c1c(n2CC(N=[N+]=[N-])c2cnccn2)CCN2CCCC12.Cc1ccc2c(c1)c1c(n2CC(OCCCC(=O)O)c2ccncc2)CCN2CCCC12.

What is the InChIKey of 7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid?

The InChIKey is LESCLCLLFGXFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3.C24H26FN5.C22H25N7.C21H23N7/c1-18-6-7-21-20(16-18)26-22-4-2-13-28(22)14-10-23(26)29(21)17-24(19-8-11-27-12-9-19)32-15-3-5-25(30)31;1-16-5-10-20-19(14-16)23-21-4-3-12-29(21)13-11-22(23)30(20)15-24(2,27-28-26)17-6-8-18(25)9-7-17;1-15-5-6-17-16(12-15)21-18-4-3-10-28(18)11-7-19(21)29(17)14-22(2,26-27-23)20-13-24-8-9-25-20;1-14-4-5-18-15(11-14)21-19-3-2-9-27(19)10-6-20(21)28(18)13-17(25-26-22)16-12-23-7-8-24-16/h6-9,11-12,16,22,24H,2-5,10,13-15,17H2,1H3,(H,30,31);5-10,14,21H,3-4,11-13,15H2,1-2H3;5-6,8-9,12-13,18H,3-4,7,10-11,14H2,1-2H3;4-5,7-8,11-12,17,19H,2-3,6,9-10,13H2,1H3.

What are the key properties of 7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid?

7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid has a molecular weight of 1598.01 g/mol, XLogP of 19.81, 20 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid is sourced from PubChem (CID 159328794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).