propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate

C26H30BrF3N4O3 — CID 122610666

About propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate

propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate (PubChem CID 122610666) has the molecular formula C26H30BrF3N4O3 and a molecular weight of 583.45 g/mol. Its IUPAC name is propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate
• PubChem CID: 122610666
• Molecular Formula: C26H30BrF3N4O3
• Molecular Weight: 583.45 g/mol
• Exact Mass: 582.15
• IUPAC Name: propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate
• SMILES: CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCC(F)(F)F)CCCC3)c1ccc(Br)cc12
• InChI: InChI=1S/C26H30BrF3N4O3/c1-16(2)37-24(36)32-14-25(15-32)18-12-17(27)8-9-20(18)34(23(25)35)13-22-31-19-6-3-4-7-21(19)33(22)11-5-10-26(28,29)30/h8-9,12,16H,3-7,10-11,13-15H2,1-2H3
• InChIKey: IWNFOLFDUPLLIS-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.45
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate?

The IUPAC name of propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate (CID 122610666) is propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate.

What is the SMILES notation for propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate?

The canonical SMILES for propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate is CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCC(F)(F)F)CCCC3)c1ccc(Br)cc12.

What is the InChIKey of propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate?

The InChIKey is IWNFOLFDUPLLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrF3N4O3/c1-16(2)37-24(36)32-14-25(15-32)18-12-17(27)8-9-20(18)34(23(25)35)13-22-31-19-6-3-4-7-21(19)33(22)11-5-10-26(28,29)30/h8-9,12,16H,3-7,10-11,13-15H2,1-2H3.

What are the key properties of propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate?

propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate has a molecular weight of 583.45 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5'-bromo-2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[azetidine-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 122610666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).