propan-2-yl 1'-[[1-(2,4-difluoro-2-methylbutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[cyclohexane-3,3'-indole]-1-carboxylate

C30H39F2N3O3 — CID 139500384

About propan-2-yl 1'-[[1-(2,4-difluoro-2-methylbutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[cyclohexane-3,3'-indole]-1-carboxylate

propan-2-yl 1'-[[1-(2,4-difluoro-2-methylbutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[cyclohexane-3,3'-indole]-1-carboxylate (PubChem CID 139500384) has the molecular formula C30H39F2N3O3 and a molecular weight of 527.66 g/mol. Its IUPAC name is propan-2-yl 1'-[[1-(2,4-difluoro-2-methylbutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[cyclohexane-3,3'-indole]-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1'-[[1-(2,4-difluoro-2-methylbutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[cyclohexane-3,3'-indole]-1-carboxylate
• PubChem CID: 139500384
• Molecular Formula: C30H39F2N3O3
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.30
• IUPAC Name: propan-2-yl 1'-[[1-(2,4-difluoro-2-methylbutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[cyclohexane-3,3'-indole]-1-carboxylate
• SMILES: CC(C)OC(=O)C1CCCC2(C1)C(=O)N(Cc1nc3c(n1CC(C)(F)CCF)CCCC3)c1ccccc12
• InChI: InChI=1S/C30H39F2N3O3/c1-20(2)38-27(36)21-9-8-14-30(17-21)22-10-4-6-12-24(22)34(28(30)37)18-26-33-23-11-5-7-13-25(23)35(26)19-29(3,32)15-16-31/h4,6,10,12,20-21H,5,7-9,11,13-19H2,1-3H3
• InChIKey: LWADBGJLAPQVCS-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 1'-[[1-(2,4-difluoro-2-methylbutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[cyclohexane-3,3'-indole]-1-carboxylate (CID 139500384) is propan-2-yl 1'-[[1-(2,4-difluoro-2-methylbutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[cyclohexane-3,3'-indole]-1-carboxylate.

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

The canonical SMILES for propan-2-yl 1'-[[1-(2,4-difluoro-2-methylbutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[cyclohexane-3,3'-indole]-1-carboxylate is CC(C)OC(=O)C1CCCC2(C1)C(=O)N(Cc1nc3c(n1CC(C)(F)CCF)CCCC3)c1ccccc12.

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

The InChIKey is LWADBGJLAPQVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N3O3/c1-20(2)38-27(36)21-9-8-14-30(17-21)22-10-4-6-12-24(22)34(28(30)37)18-26-33-23-11-5-7-13-25(23)35(26)19-29(3,32)15-16-31/h4,6,10,12,20-21H,5,7-9,11,13-19H2,1-3H3.

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

propan-2-yl 1'-[[1-(2,4-difluoro-2-methylbutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[cyclohexane-3,3'-indole]-1-carboxylate has a molecular weight of 527.66 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1'-[[1-(2,4-difluoro-2-methylbutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[cyclohexane-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 139500384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).