propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate

C96H115F3N16O16 — CID 158282451

About propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate

propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate (PubChem CID 158282451) has the molecular formula C96H115F3N16O16 and a molecular weight of 1806.07 g/mol. Its IUPAC name is propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate
• PubChem CID: 158282451
• Molecular Formula: C96H115F3N16O16
• Molecular Weight: 1806.07 g/mol
• Exact Mass: 1804.86
• IUPAC Name: propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate
• SMILES: CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c([nH]1)CCCC3=O)c1ccccc12.CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c([nH]1)CCCC3O)c1ccccc12.CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCC(F)(F)F)C(O)CCC3)c1ccccc12.CCCCn1c(CN2C(=O)C3(CN(C(=O)OC(C)C)C3)c3ccccc32)nc2c1C(O)CCC2
• InChI: InChI=1S/C26H31F3N4O4.C26H34N4O4.C22H26N4O4.C22H24N4O4/c1-16(2)37-24(36)31-14-25(15-31)17-7-3-4-9-19(17)33(23(25)35)13-21-30-18-8-5-10-20(34)22(18)32(21)12-6-11-26(27,28)29;1-4-5-13-29-22(27-19-10-8-12-21(31)23(19)29)14-30-20-11-7-6-9-18(20)26(24(30)32)15-28(16-26)25(33)34-17(2)3;2*1-13(2)30-21(29)25-11-22(12-25)14-6-3-4-8-16(14)26(20(22)28)10-18-23-15-7-5-9-17(27)19(15)24-18/h3-4,7,9,16,20,34H,5-6,8,10-15H2,1-2H3;6-7,9,11,17,21,31H,4-5,8,10,12-16H2,1-3H3;3-4,6,8,13,17,27H,5,7,9-12H2,1-2H3,(H,23,24);3-4,6,8,13H,5,7,9-12H2,1-2H3,(H,23,24)
• InChIKey: GKJIPOWWMVTBRW-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 370.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.07
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate?

The IUPAC name of propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate (CID 158282451) is propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate.

What is the SMILES notation for propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate?

The canonical SMILES for propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate is CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c([nH]1)CCCC3=O)c1ccccc12.CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c([nH]1)CCCC3O)c1ccccc12.CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCC(F)(F)F)C(O)CCC3)c1ccccc12.CCCCn1c(CN2C(=O)C3(CN(C(=O)OC(C)C)C3)c3ccccc32)nc2c1C(O)CCC2.

What is the InChIKey of propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate?

The InChIKey is GKJIPOWWMVTBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O4.C26H34N4O4.C22H26N4O4.C22H24N4O4/c1-16(2)37-24(36)31-14-25(15-31)17-7-3-4-9-19(17)33(23(25)35)13-21-30-18-8-5-10-20(34)22(18)32(21)12-6-11-26(27,28)29;1-4-5-13-29-22(27-19-10-8-12-21(31)23(19)29)14-30-20-11-7-6-9-18(20)26(24(30)32)15-28(16-26)25(33)34-17(2)3;2*1-13(2)30-21(29)25-11-22(12-25)14-6-3-4-8-16(14)26(20(22)28)10-18-23-15-7-5-9-17(27)19(15)24-18/h3-4,7,9,16,20,34H,5-6,8,10-15H2,1-2H3;6-7,9,11,17,21,31H,4-5,8,10,12-16H2,1-3H3;3-4,6,8,13,17,27H,5,7,9-12H2,1-2H3,(H,23,24);3-4,6,8,13H,5,7,9-12H2,1-2H3,(H,23,24).

What are the key properties of propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate?

propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate has a molecular weight of 1806.07 g/mol, XLogP of 12.94, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1'-[(1-butyl-7-hydroxy-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[(4-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 1'-[[7-hydroxy-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 2'-oxo-1'-[(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]spiro[azetidine-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 158282451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).