2-[1-[(2S)-3-amino-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;methane

C55H62F4N6O8 — CID 157086600

About 2-[1-[(2S)-3-amino-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;methane

2-[1-[(2S)-3-amino-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;methane (PubChem CID 157086600) has the molecular formula C55H62F4N6O8 and a molecular weight of 1011.13 g/mol. Its IUPAC name is 2-[1-[(2S)-3-amino-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;methane.

Molecular Properties

• Compound Name: 2-[1-[(2S)-3-amino-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;methane
• PubChem CID: 157086600
• Molecular Formula: C55H62F4N6O8
• Molecular Weight: 1011.13 g/mol
• Exact Mass: 1010.46
• IUPAC Name: 2-[1-[(2S)-3-amino-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;methane
• SMILES: C.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CN.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.C27H30F2N2O4.CH4/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;1-25(2,3)23-12-17-10-16(4-6-20(17)31(23)15-19(32)14-30)11-24(33)26(8-9-26)18-5-7-21-22(13-18)35-27(28,29)34-21;/h4-7,10,12-13,19,34H,8-9,11,14-15H2,1-3H3;4-7,10,12-13,19,32H,8-9,11,14-15,30H2,1-3H3;1H4/t2*19-;/m00./s1
• InChIKey: AEDUSIFVTRGOKX-UFEREZMFSA-N
• XLogP: 10.83
• TPSA: 196.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.13
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(2S)-3-amino-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;methane?

The IUPAC name of 2-[1-[(2S)-3-amino-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;methane (CID 157086600) is 2-[1-[(2S)-3-amino-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;methane.

What is the SMILES notation for 2-[1-[(2S)-3-amino-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;methane?

The canonical SMILES for 2-[1-[(2S)-3-amino-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;methane is C.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CN.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-[(2S)-3-amino-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;methane?

The InChIKey is AEDUSIFVTRGOKX-UFEREZMFSA-N. The full InChI is InChI=1S/C27H28F2N4O4.C27H30F2N2O4.CH4/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;1-25(2,3)23-12-17-10-16(4-6-20(17)31(23)15-19(32)14-30)11-24(33)26(8-9-26)18-5-7-21-22(13-18)35-27(28,29)34-21;/h4-7,10,12-13,19,34H,8-9,11,14-15H2,1-3H3;4-7,10,12-13,19,32H,8-9,11,14-15,30H2,1-3H3;1H4/t2*19-;/m00./s1.

What are the key properties of 2-[1-[(2S)-3-amino-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;methane?

2-[1-[(2S)-3-amino-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;methane has a molecular weight of 1011.13 g/mol, XLogP of 10.83, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S)-3-amino-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;methane is sourced from PubChem (CID 157086600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).