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

C27H32ClF3N4O3 — CID 139499902

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

propan-2-yl 5'-chloro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (PubChem CID 139499902) has the molecular formula C27H32ClF3N4O3 and a molecular weight of 553.03 g/mol. Its IUPAC name is propan-2-yl 5'-chloro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5'-chloro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
• PubChem CID: 139499902
• Molecular Formula: C27H32ClF3N4O3
• Molecular Weight: 553.03 g/mol
• Exact Mass: 552.21
• IUPAC Name: propan-2-yl 5'-chloro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
• SMILES: CC1CCc2c(nc(CN3C(=O)C4(CN(C(=O)OC(C)C)C4)c4cc(Cl)ccc43)n2CCCC(F)(F)F)C1
• InChI: InChI=1S/C27H32ClF3N4O3/c1-16(2)38-25(37)33-14-26(15-33)19-12-18(28)6-8-21(19)35(24(26)36)13-23-32-20-11-17(3)5-7-22(20)34(23)10-4-9-27(29,30)31/h6,8,12,16-17H,4-5,7,9-11,13-15H2,1-3H3
• InChIKey: JARXCBUDJHLCLO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.03
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5'-chloro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (CID 139499902) is propan-2-yl 5'-chloro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.

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

The canonical SMILES for propan-2-yl 5'-chloro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is CC1CCc2c(nc(CN3C(=O)C4(CN(C(=O)OC(C)C)C4)c4cc(Cl)ccc43)n2CCCC(F)(F)F)C1.

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

The InChIKey is JARXCBUDJHLCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N4O3/c1-16(2)38-25(37)33-14-26(15-33)19-12-18(28)6-8-21(19)35(24(26)36)13-23-32-20-11-17(3)5-7-22(20)34(23)10-4-9-27(29,30)31/h6,8,12,16-17H,4-5,7,9-11,13-15H2,1-3H3.

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

propan-2-yl 5'-chloro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate has a molecular weight of 553.03 g/mol, XLogP of 5.65, 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'-chloro-1'-[[5-methyl-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 139499902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).