sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide

C61H61F4N6NaO11S — CID 158847275

About sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide

sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide (PubChem CID 158847275) has the molecular formula C61H61F4N6NaO11S and a molecular weight of 1185.24 g/mol. Its IUPAC name is sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide.

Molecular Properties

• Compound Name: sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide
• PubChem CID: 158847275
• Molecular Formula: C61H61F4N6NaO11S
• Molecular Weight: 1185.24 g/mol
• Exact Mass: 1184.40
• IUPAC Name: sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide
• SMILES: CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CC#N.Cc1ccc(S(=O)(=O)OCC(O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1.[C-]#N.[Na+]
• InChI: InChI=1S/C33H34F2N2O7S.C27H27F2N3O4.CN.Na/c1-20-5-9-25(10-6-20)45(40,41)42-19-24(38)18-37-26-11-8-23(15-21(26)16-29(37)31(2,3)4)36-30(39)32(13-14-32)22-7-12-27-28(17-22)44-33(34,35)43-27;1-25(2,3)23-13-16-12-18(5-6-20(16)32(23)15-19(33)8-11-30)31-24(34)26(9-10-26)17-4-7-21-22(14-17)36-27(28,29)35-21;1-2;/h5-12,15-17,24,38H,13-14,18-19H2,1-4H3,(H,36,39);4-7,12-14,19,33H,8-10,15H2,1-3H3,(H,31,34);;/q;;-1;+1
• InChIKey: XXRSQYYPGSYCAU-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 236.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.24
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide?

The IUPAC name of sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide (CID 158847275) is sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide.

What is the SMILES notation for sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide?

The canonical SMILES for sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CC#N.Cc1ccc(S(=O)(=O)OCC(O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1.[C-]#N.[Na+].

What is the InChIKey of sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide?

The InChIKey is XXRSQYYPGSYCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N2O7S.C27H27F2N3O4.CN.Na/c1-20-5-9-25(10-6-20)45(40,41)42-19-24(38)18-37-26-11-8-23(15-21(26)16-29(37)31(2,3)4)36-30(39)32(13-14-32)22-7-12-27-28(17-22)44-33(34,35)43-27;1-25(2,3)23-13-16-12-18(5-6-20(16)32(23)15-19(33)8-11-30)31-24(34)26(9-10-26)17-4-7-21-22(14-17)36-27(28,29)35-21;1-2;/h5-12,15-17,24,38H,13-14,18-19H2,1-4H3,(H,36,39);4-7,12-14,19,33H,8-10,15H2,1-3H3,(H,31,34);;/q;;-1;+1.

What are the key properties of sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide?

sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide has a molecular weight of 1185.24 g/mol, XLogP of 8.31, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;cyanide is sourced from PubChem (CID 158847275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).