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

C59H61F4N10NaO11S — CID 157292866

IUPACsodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide
SMILESCC(C)(C)c1cc2cc(NC(=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(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C33H34F2N2O7S.C26H27F2N5O4.N3.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;1-24(2,3)22-11-15-10-17(5-6-19(15)33(22)14-18(34)13-30-32-29)31-23(35)25(8-9-25)16-4-7-20-21(12-16)37-26(27,28)36-20;1-3-2;/h5-12,15-17,24,38H,13-14,18-19H2,1-4H3,(H,36,39);4-7,10-12,18,34H,8-9,13-14H2,1-3H3,(H,31,35);;/q;;-1;+1/t24-;18-;;/m10../s1
InChIKeyZBQUAYXHUPGOGO-WGKBJLSZSA-N
MW1217.24 g/mol
LogP9.48
Rot. Bonds16

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

sodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide (PubChem CID 157292866) has the molecular formula C59H61F4N10NaO11S and a molecular weight of 1217.24 g/mol. Its IUPAC name is sodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide.

Molecular Properties

Compound Namesodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide
PubChem CID157292866
Molecular FormulaC59H61F4N10NaO11S
Molecular Weight1217.24 g/mol
Exact Mass1216.41
IUPAC Namesodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide
SMILESCC(C)(C)c1cc2cc(NC(=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(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C33H34F2N2O7S.C26H27F2N5O4.N3.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;1-24(2,3)22-11-15-10-17(5-6-19(15)33(22)14-18(34)13-30-32-29)31-23(35)25(8-9-25)16-4-7-20-21(12-16)37-26(27,28)36-20;1-3-2;/h5-12,15-17,24,38H,13-14,18-19H2,1-4H3,(H,36,39);4-7,10-12,18,34H,8-9,13-14H2,1-3H3,(H,31,35);;/q;;-1;+1/t24-;18-;;/m10../s1
InChIKeyZBQUAYXHUPGOGO-WGKBJLSZSA-N
XLogP9.48
TPSA296.27 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.24
LogP ≤ 59.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze sodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide with MolForge

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Related Compounds

(R)-N-(1-(3-(benzyloxy)-2-hydroxypropyl)-2-(1-(benzyloxy)-2-methylpropan-2-yl)-6-fluoro-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 66662745
N-[2-tert-butyl-1-[2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 24763147
[3-[2-Tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 59129166
(R)-N-(1-(3-azido-2-hydroxypropyl)-2-tert-butyl-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 59129228
[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 59129274
N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-(methanesulfonamido)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129509
N-[2-tert-butyl-1-[(2R)-3-(ethylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129532
N-[2-tert-butyl-1-[(2R)-3-(cyclopropylsulfonylamino)-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129534
N-(1-(3-(benzyloxy)-2-hydroxypropyl)-2-(1-(benzyloxy)-2-Methylpropan-2-yl)-6-fluoro-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxaMide
CID 66662746
N-[1-(3-azido-2-hydroxypropyl)-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 72524437
(R)-3-(2-tert-butyl-5-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-1H-indol-1-yl)-2-hydroxypropyl-4-methylbenzenesulfonate
CID 86615739
3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonic acid
CID 86615740

Frequently Asked Questions

What is the IUPAC name of sodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide?
The IUPAC name of sodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide (CID 157292866) is sodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide.
What is the SMILES notation for sodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide?
The canonical SMILES for sodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide is CC(C)(C)c1cc2cc(NC(=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(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cc1.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide?
The InChIKey is ZBQUAYXHUPGOGO-WGKBJLSZSA-N. The full InChI is InChI=1S/C33H34F2N2O7S.C26H27F2N5O4.N3.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;1-24(2,3)22-11-15-10-17(5-6-19(15)33(22)14-18(34)13-30-32-29)31-23(35)25(8-9-25)16-4-7-20-21(12-16)37-26(27,28)36-20;1-3-2;/h5-12,15-17,24,38H,13-14,18-19H2,1-4H3,(H,36,39);4-7,10-12,18,34H,8-9,13-14H2,1-3H3,(H,31,35);;/q;;-1;+1/t24-;18-;;/m10../s1.
What are the key properties of sodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide?
sodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide has a molecular weight of 1217.24 g/mol, XLogP of 9.48, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;[(2R)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl] 4-methylbenzenesulfonate;azide is sourced from PubChem (CID 157292866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).