2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

C28H29F2N5O4 — CID 58183292

About 2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 58183292) has the molecular formula C28H29F2N5O4 and a molecular weight of 537.57 g/mol. Its IUPAC name is 2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
• PubChem CID: 58183292
• Molecular Formula: C28H29F2N5O4
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.22
• IUPAC Name: 2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
• SMILES: CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)Cc1nn[nH]n1
• InChI: InChI=1S/C28H29F2N5O4/c1-26(2,3)23-12-17-10-16(4-6-20(17)35(23)15-19(36)14-25-31-33-34-32-25)11-24(37)27(8-9-27)18-5-7-21-22(13-18)39-28(29,30)38-21/h4-7,10,12-13,19,36H,8-9,11,14-15H2,1-3H3,(H,31,32,33,34)
• InChIKey: BYOSUDAJIJLUKM-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 115.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The IUPAC name of 2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 58183292) is 2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

What is the SMILES notation for 2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The canonical SMILES for 2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)Cc1nn[nH]n1.

What is the InChIKey of 2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The InChIKey is BYOSUDAJIJLUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4/c1-26(2,3)23-12-17-10-16(4-6-20(17)35(23)15-19(36)14-25-31-33-34-32-25)11-24(37)27(8-9-27)18-5-7-21-22(13-18)39-28(29,30)38-21/h4-7,10,12-13,19,36H,8-9,11,14-15H2,1-3H3,(H,31,32,33,34).

What are the key properties of 2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 537.57 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-1-[2-hydroxy-3-(2H-tetrazol-5-yl)propyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 58183292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).