sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide

C144H165F11N7NaO22 — CID 159567013

IUPACsodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CO.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CO.CCC(O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.CCC(O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.[2H]CC.[2H]CC.[2H]CF.[C-]#N.[H]/N=C/CC(O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.[Na+]
InChIInChI=1S/C28H30F2N2O4.2C28H31F2NO4.2C27H29F2NO5.2C2H6.CH3F.CN.Na/c1-26(2,3)24-14-18-12-17(4-6-21(18)32(24)16-20(33)8-11-31)13-25(34)27(9-10-27)19-5-7-22-23(15-19)36-28(29,30)35-22;2*1-5-20(32)16-31-21-8-6-17(12-18(21)14-24(31)26(2,3)4)13-25(33)27(10-11-27)19-7-9-22-23(15-19)35-28(29,30)34-22;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;4*1-2;/h4-7,11-12,14-15,20,31,33H,8-10,13,16H2,1-3H3;2*6-9,12,14-15,20,32H,5,10-11,13,16H2,1-4H3;2*4-7,10,12-13,19,31-32H,8-9,11,14-15H2,1-3H3;2*1-2H3;1H3;;/q;;;;;;;;-1;+1/b31-11+;;;;;;;;;/i;;;;;3*1D;;
InChIKeyYTWRUZKGOYLJSN-GVVLCIENSA-N
MW2580.92 g/mol
LogP25.91
Rot. Bonds36

About sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide

sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide (PubChem CID 159567013) has the molecular formula C144H165F11N7NaO22 and a molecular weight of 2580.92 g/mol. Its IUPAC name is sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide.

Molecular Properties

Compound Namesodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide
PubChem CID159567013
Molecular FormulaC144H165F11N7NaO22
Molecular Weight2580.92 g/mol
Exact Mass2579.19
IUPAC Namesodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CO.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CO.CCC(O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.CCC(O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.[2H]CC.[2H]CC.[2H]CF.[C-]#N.[H]/N=C/CC(O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.[Na+]
InChIInChI=1S/C28H30F2N2O4.2C28H31F2NO4.2C27H29F2NO5.2C2H6.CH3F.CN.Na/c1-26(2,3)24-14-18-12-17(4-6-21(18)32(24)16-20(33)8-11-31)13-25(34)27(9-10-27)19-5-7-22-23(15-19)36-28(29,30)35-22;2*1-5-20(32)16-31-21-8-6-17(12-18(21)14-24(31)26(2,3)4)13-25(33)27(10-11-27)19-7-9-22-23(15-19)35-28(29,30)34-22;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;4*1-2;/h4-7,11-12,14-15,20,31,33H,8-10,13,16H2,1-3H3;2*6-9,12,14-15,20,32H,5,10-11,13,16H2,1-4H3;2*4-7,10,12-13,19,31-32H,8-9,11,14-15H2,1-3H3;2*1-2H3;1H3;;/q;;;;;;;;-1;+1/b31-11+;;;;;;;;;/i;;;;;3*1D;;
InChIKeyYTWRUZKGOYLJSN-GVVLCIENSA-N
XLogP25.91
TPSA391.55 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds36
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002580.92
LogP ≤ 525.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide?
The IUPAC name of sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide (CID 159567013) is sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide.
What is the SMILES notation for sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide?
The canonical SMILES for sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CO.CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CO.CCC(O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.CCC(O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.[2H]CC.[2H]CC.[2H]CF.[C-]#N.[H]/N=C/CC(O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.[Na+].
What is the InChIKey of sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide?
The InChIKey is YTWRUZKGOYLJSN-GVVLCIENSA-N. The full InChI is InChI=1S/C28H30F2N2O4.2C28H31F2NO4.2C27H29F2NO5.2C2H6.CH3F.CN.Na/c1-26(2,3)24-14-18-12-17(4-6-21(18)32(24)16-20(33)8-11-31)13-25(34)27(9-10-27)19-5-7-22-23(15-19)36-28(29,30)35-22;2*1-5-20(32)16-31-21-8-6-17(12-18(21)14-24(31)26(2,3)4)13-25(33)27(10-11-27)19-7-9-22-23(15-19)35-28(29,30)34-22;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;4*1-2;/h4-7,11-12,14-15,20,31,33H,8-10,13,16H2,1-3H3;2*6-9,12,14-15,20,32H,5,10-11,13,16H2,1-4H3;2*4-7,10,12-13,19,31-32H,8-9,11,14-15H2,1-3H3;2*1-2H3;1H3;;/q;;;;;;;;-1;+1/b31-11+;;;;;;;;;/i;;;;;3*1D;;.
What are the key properties of sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide?
sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide has a molecular weight of 2580.92 g/mol, XLogP of 25.91, 36 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(2-[2-tert-butyl-1-(2,3-dihydroxypropyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);bis(2-[2-tert-butyl-1-(2-hydroxybutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone);2-[2-tert-butyl-1-(2-hydroxy-4-iminobutyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;deuterioethane;deuterio(fluoro)methane;cyanide is sourced from PubChem (CID 159567013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).