5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one

C27H29ClF2N4O4 — CID 168997845

About 5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one

5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 168997845) has the molecular formula C27H29ClF2N4O4 and a molecular weight of 547.00 g/mol. Its IUPAC name is 5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
• PubChem CID: 168997845
• Molecular Formula: C27H29ClF2N4O4
• Molecular Weight: 547.00 g/mol
• Exact Mass: 546.18
• IUPAC Name: 5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
• SMILES: CC1(O)CC(n2cnc3cc(OCCN4CCC5(CC4)C(=O)Nc4ccc(Cl)cc45)cc(OC(F)F)c32)C1
• InChI: InChI=1S/C27H29ClF2N4O4/c1-26(36)13-17(14-26)34-15-31-21-11-18(12-22(23(21)34)38-25(29)30)37-9-8-33-6-4-27(5-7-33)19-10-16(28)2-3-20(19)32-24(27)35/h2-3,10-12,15,17,25,36H,4-9,13-14H2,1H3,(H,32,35)
• InChIKey: HTSVRKVTZFALKL-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 88.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.00
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?

The IUPAC name of 5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 168997845) is 5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?

The canonical SMILES for 5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one is CC1(O)CC(n2cnc3cc(OCCN4CCC5(CC4)C(=O)Nc4ccc(Cl)cc45)cc(OC(F)F)c32)C1.

What is the InChIKey of 5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?

The InChIKey is HTSVRKVTZFALKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N4O4/c1-26(36)13-17(14-26)34-15-31-21-11-18(12-22(23(21)34)38-25(29)30)37-9-8-33-6-4-27(5-7-33)19-10-16(28)2-3-20(19)32-24(27)35/h2-3,10-12,15,17,25,36H,4-9,13-14H2,1H3,(H,32,35).

What are the key properties of 5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one?

5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 547.00 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1'-[2-[7-(difluoromethoxy)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 168997845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).