2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

C27H28F2N4O4 — CID 59636892

About 2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 59636892) has the molecular formula C27H28F2N4O4 and a molecular weight of 510.54 g/mol. Its IUPAC name is 2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
• PubChem CID: 59636892
• Molecular Formula: C27H28F2N4O4
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.21
• IUPAC Name: 2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-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)ccc2n1C[C@@H](O)CN=[N+]=[N-]
• InChI: InChI=1S/C27H28F2N4O4/c1-25(2,3)23-12-17-10-16(4-6-20(17)33(23)15-19(34)14-31-32-30)11-24(35)26(8-9-26)18-5-7-21-22(13-18)37-27(28,29)36-21/h4-7,10,12-13,19,34H,8-9,11,14-15H2,1-3H3/t19-/m0/s1
• InChIKey: WRBLSLFYLPOXBE-IBGZPJMESA-N
• XLogP: 5.77
• TPSA: 109.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The IUPAC name of 2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 59636892) is 2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

What is the SMILES notation for 2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The canonical SMILES for 2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-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)ccc2n1C[C@@H](O)CN=[N+]=[N-].

What is the InChIKey of 2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The InChIKey is WRBLSLFYLPOXBE-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28F2N4O4/c1-25(2,3)23-12-17-10-16(4-6-20(17)33(23)15-19(34)14-31-32-30)11-24(35)26(8-9-26)18-5-7-21-22(13-18)37-27(28,29)36-21/h4-7,10,12-13,19,34H,8-9,11,14-15H2,1-3H3/t19-/m0/s1.

What are the key properties of 2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 510.54 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 59636892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).