sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide

C177H190F12N13NaO32S2 — CID 158491583

About sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide

sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide (PubChem CID 158491583) has the molecular formula C177H190F12N13NaO32S2 and a molecular weight of 3326.63 g/mol. Its IUPAC name is sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide.

Molecular Properties

• Compound Name: sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide
• PubChem CID: 158491583
• Molecular Formula: C177H190F12N13NaO32S2
• Molecular Weight: 3326.63 g/mol
• Exact Mass: 3324.28
• IUPAC Name: sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide
• 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-].CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO.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.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.[N-]=[N+]=[N-].[Na+]
• InChI: InChI=1S/2C34H35F2NO7S.C27H28F2N4O4.C27H30F2N2O4.2C27H29F2NO5.CH4.N3.Na/c2*1-21-5-9-26(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;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;2*1-25(2,3)23-12-17-10-16(4-6-20(17)30(23)14-19(32)15-31)11-24(33)26(8-9-26)18-5-7-21-22(13-18)35-27(28,29)34-21;;1-3-2;/h2*5-12,15,17-18,25,38H,13-14,16,19-20H2,1-4H3;4-7,10,12-13,19,34H,8-9,11,14-15H2,1-3H3;4-7,10,12-13,19,32H,8-9,11,14-15,30H2,1-3H3;2*4-7,10,12-13,19,31-32H,8-9,11,14-15H2,1-3H3;1H4;;/q;;;;;;;-1;+1/t2*25-;4*19-;;;/m110011.../s1
• InChIKey: PUVHWBRMOJGPGL-PUSYWETOSA-N
• XLogP: 29.98
• TPSA: 624.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 49
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3326.63
LogP ≤ 5	29.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

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 sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide?

The IUPAC name of sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide (CID 158491583) is sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide.

What is the SMILES notation for sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide?

The canonical SMILES for sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide 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-].CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO.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.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.[N-]=[N+]=[N-].[Na+].

What is the InChIKey of sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide?

The InChIKey is PUVHWBRMOJGPGL-PUSYWETOSA-N. The full InChI is InChI=1S/2C34H35F2NO7S.C27H28F2N4O4.C27H30F2N2O4.2C27H29F2NO5.CH4.N3.Na/c2*1-21-5-9-26(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;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;2*1-25(2,3)23-12-17-10-16(4-6-20(17)30(23)14-19(32)15-31)11-24(33)26(8-9-26)18-5-7-21-22(13-18)35-27(28,29)34-21;;1-3-2;/h2*5-12,15,17-18,25,38H,13-14,16,19-20H2,1-4H3;4-7,10,12-13,19,34H,8-9,11,14-15H2,1-3H3;4-7,10,12-13,19,32H,8-9,11,14-15,30H2,1-3H3;2*4-7,10,12-13,19,31-32H,8-9,11,14-15H2,1-3H3;1H4;;/q;;;;;;;-1;+1/t2*25-;4*19-;;;/m110011.../s1.

What are the key properties of sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide?

sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide has a molecular weight of 3326.63 g/mol, XLogP of 29.98, 49 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;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;bis([(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);bis(2-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);methane;azide is sourced from PubChem (CID 158491583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).