N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen

C108H135F9N12O21S — CID 159079621

About N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen

N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen (PubChem CID 159079621) has the molecular formula C108H135F9N12O21S and a molecular weight of 2140.38 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen
• PubChem CID: 159079621
• Molecular Formula: C108H135F9N12O21S
• Molecular Weight: 2140.38 g/mol
• Exact Mass: 2138.94
• IUPAC Name: N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen
• SMILES: CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCCO5)CC3)ccc2n1C[C@@H](O)CO.COC(=O)NC[C@H](O)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.Cc1nc(S(=O)(=O)NC[C@H](O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cn1C.O=C(Nc1ccc2c(c1)cc(C(F)(F)F)n2CCO)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C31H35F2N5O6S.C28H31F2N3O6.C27H32N2O5.C22H17F5N2O4.10H2/c1-18-35-27(17-37(18)5)45(41,42)34-15-22(39)16-38-23-8-7-21(12-19(23)13-26(38)29(2,3)4)36-28(40)30(10-11-30)20-6-9-24-25(14-20)44-31(32,33)43-24;1-26(2,3)23-12-16-11-18(6-7-20(16)33(23)15-19(34)14-31-25(36)37-4)32-24(35)27(9-10-27)17-5-8-21-22(13-17)39-28(29,30)38-21;1-26(2,3)24-13-17-12-19(5-6-21(17)29(24)15-20(31)16-30)28-25(32)27(8-9-27)18-4-7-22-23(14-18)34-11-10-33-22;23-21(24,25)18-10-12-9-14(2-3-15(12)29(18)7-8-30)28-19(31)20(5-6-20)13-1-4-16-17(11-13)33-22(26,27)32-16;;;;;;;;;;/h6-9,12-14,17,22,34,39H,10-11,15-16H2,1-5H3,(H,36,40);5-8,11-13,19,34H,9-10,14-15H2,1-4H3,(H,31,36)(H,32,35);4-7,12-14,20,30-31H,8-11,15-16H2,1-3H3,(H,28,32);1-4,9-11,30H,5-8H2,(H,28,31);10*1H/t22-;19-;20-;;;;;;;;;;;/m001.........../s1
• InChIKey: KARQBRDDXUEBFE-PVYVSCIOSA-N
• XLogP: 19.80
• TPSA: 413.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2140.38
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen?

The IUPAC name of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen (CID 159079621) is N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen.

What is the SMILES notation for N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen?

The canonical SMILES for N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCCO5)CC3)ccc2n1C[C@@H](O)CO.COC(=O)NC[C@H](O)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.Cc1nc(S(=O)(=O)NC[C@H](O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cn1C.O=C(Nc1ccc2c(c1)cc(C(F)(F)F)n2CCO)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen?

The InChIKey is KARQBRDDXUEBFE-PVYVSCIOSA-N. The full InChI is InChI=1S/C31H35F2N5O6S.C28H31F2N3O6.C27H32N2O5.C22H17F5N2O4.10H2/c1-18-35-27(17-37(18)5)45(41,42)34-15-22(39)16-38-23-8-7-21(12-19(23)13-26(38)29(2,3)4)36-28(40)30(10-11-30)20-6-9-24-25(14-20)44-31(32,33)43-24;1-26(2,3)23-12-16-11-18(6-7-20(16)33(23)15-19(34)14-31-25(36)37-4)32-24(35)27(9-10-27)17-5-8-21-22(13-17)39-28(29,30)38-21;1-26(2,3)24-13-17-12-19(5-6-21(17)29(24)15-20(31)16-30)28-25(32)27(8-9-27)18-4-7-22-23(14-18)34-11-10-33-22;23-21(24,25)18-10-12-9-14(2-3-15(12)29(18)7-8-30)28-19(31)20(5-6-20)13-1-4-16-17(11-13)33-22(26,27)32-16;;;;;;;;;;/h6-9,12-14,17,22,34,39H,10-11,15-16H2,1-5H3,(H,36,40);5-8,11-13,19,34H,9-10,14-15H2,1-4H3,(H,31,36)(H,32,35);4-7,12-14,20,30-31H,8-11,15-16H2,1-3H3,(H,28,32);1-4,9-11,30H,5-8H2,(H,28,31);10*1H/t22-;19-;20-;;;;;;;;;;;/m001.........../s1.

What are the key properties of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen?

N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen has a molecular weight of 2140.38 g/mol, XLogP of 19.80, 27 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-hydroxyethyl)-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;methyl N-[(2S)-3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-hydroxypropyl]carbamate;molecular hydrogen is sourced from PubChem (CID 159079621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).