2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate

C61H63F4N5O11S — CID 91361352

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;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate

2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 91361352) has the molecular formula C61H63F4N5O11S and a molecular weight of 1150.26 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;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate.

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;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate
• PubChem CID: 91361352
• Molecular Formula: C61H63F4N5O11S
• Molecular Weight: 1150.26 g/mol
• Exact Mass: 1149.42
• 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;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate
• SMILES: CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CN=[N+]=[N-].Cc1ccc(S(=O)(=O)OC[C@H](O)Cn2c(C(C)(C)C)cc3cc(CC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1
• InChI: InChI=1S/C34H35F2NO7S.C27H28F2N4O4/c1-21-5-9-26(10-6-21)45(40,41)42-20-25(38)19-37-27-11-7-22(15-23(27)17-30(37)32(2,3)4)16-31(39)33(13-14-33)24-8-12-28-29(18-24)44-34(35,36)43-28;1-25(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/h5-12,15,17-18,25,38H,13-14,16,19-20H2,1-4H3;4-7,10,12-13,19,34H,8-9,11,14-15H2,1-3H3/t25-;19-/m10/s1
• InChIKey: HAIKPVBXCSNYIW-YZTSCTNLSA-N
• XLogP: 11.95
• TPSA: 213.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.26
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'Sulfonic_acid_1', '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;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?

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;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 91361352) 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;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate.

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;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?

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;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CN=[N+]=[N-].Cc1ccc(S(=O)(=O)OC[C@H](O)Cn2c(C(C)(C)C)cc3cc(CC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1.

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;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?

The InChIKey is HAIKPVBXCSNYIW-YZTSCTNLSA-N. The full InChI is InChI=1S/C34H35F2NO7S.C27H28F2N4O4/c1-21-5-9-26(10-6-21)45(40,41)42-20-25(38)19-37-27-11-7-22(15-23(27)17-30(37)32(2,3)4)16-31(39)33(13-14-33)24-8-12-28-29(18-24)44-34(35,36)43-28;1-25(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/h5-12,15,17-18,25,38H,13-14,16,19-20H2,1-4H3;4-7,10,12-13,19,34H,8-9,11,14-15H2,1-3H3/t25-;19-/m10/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;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate?

2-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 1150.26 g/mol, XLogP of 11.95, 18 rotatable bonds, 2 hydrogen bond donors, and 14 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;[(2R)-3-[2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 91361352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).