N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen

C101H108F9N9O18 — CID 162098906

About N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen

N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 162098906) has the molecular formula C101H108F9N9O18 and a molecular weight of 1907.00 g/mol. Its IUPAC name is N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 162098906
• Molecular Formula: C101H108F9N9O18
• Molecular Weight: 1907.00 g/mol
• Exact Mass: 1905.77
• IUPAC Name: N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(C#N)cc2n1C[C@@H](O)CO.COc1ccc(C2(C(=O)Nc3ccc4c(c3)cc(C(C)(C)C)n4C[C@@H](O)CO)CC2)cc1.O=C(Nc1ccc2c(c1)cc(C(F)(F)F)n2C[C@@H](O)CO)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(Nc1ccc2c(c1)cc(C1CCC1)n2CCO)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H27F2N3O5.C26H32N2O4.C25H24F2N2O4.C23H19F5N2O5.3H2/c1-25(2,3)23-10-15-8-19(16(12-30)9-20(15)32(23)13-18(34)14-33)31-24(35)26(6-7-26)17-4-5-21-22(11-17)37-27(28,29)36-21;1-25(2,3)23-14-17-13-19(7-10-22(17)28(23)15-20(30)16-29)27-24(31)26(11-12-26)18-5-8-21(32-4)9-6-18;26-25(27)32-21-7-4-17(14-22(21)33-25)24(8-9-24)23(31)28-18-5-6-19-16(12-18)13-20(15-2-1-3-15)29(19)10-11-30;24-22(25,26)19-8-12-7-14(2-3-16(12)30(19)10-15(32)11-31)29-20(33)21(5-6-21)13-1-4-17-18(9-13)35-23(27,28)34-17;;;/h4-5,8-11,18,33-34H,6-7,13-14H2,1-3H3,(H,31,35);5-10,13-14,20,29-30H,11-12,15-16H2,1-4H3,(H,27,31);4-7,12-15,30H,1-3,8-11H2,(H,28,31);1-4,7-9,15,31-32H,5-6,10-11H2,(H,29,33);3*1H/t18-;20-;;15-;;;/m11.1.../s1
• InChIKey: ZEPQHHPXHRRYBD-JEHQJULPSA-N
• XLogP: 17.76
• TPSA: 366.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1907.00
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen (CID 162098906) is N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(C#N)cc2n1C[C@@H](O)CO.COc1ccc(C2(C(=O)Nc3ccc4c(c3)cc(C(C)(C)C)n4C[C@@H](O)CO)CC2)cc1.O=C(Nc1ccc2c(c1)cc(C(F)(F)F)n2C[C@@H](O)CO)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(Nc1ccc2c(c1)cc(C1CCC1)n2CCO)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H].

What is the InChIKey of N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is ZEPQHHPXHRRYBD-JEHQJULPSA-N. The full InChI is InChI=1S/C27H27F2N3O5.C26H32N2O4.C25H24F2N2O4.C23H19F5N2O5.3H2/c1-25(2,3)23-10-15-8-19(16(12-30)9-20(15)32(23)13-18(34)14-33)31-24(35)26(6-7-26)17-4-5-21-22(11-17)37-27(28,29)36-21;1-25(2,3)23-14-17-13-19(7-10-22(17)28(23)15-20(30)16-29)27-24(31)26(11-12-26)18-5-8-21(32-4)9-6-18;26-25(27)32-21-7-4-17(14-22(21)33-25)24(8-9-24)23(31)28-18-5-6-19-16(12-18)13-20(15-2-1-3-15)29(19)10-11-30;24-22(25,26)19-8-12-7-14(2-3-16(12)30(19)10-15(32)11-31)29-20(33)21(5-6-21)13-1-4-17-18(9-13)35-23(27,28)34-17;;;/h4-5,8-11,18,33-34H,6-7,13-14H2,1-3H3,(H,31,35);5-10,13-14,20,29-30H,11-12,15-16H2,1-4H3,(H,27,31);4-7,12-15,30H,1-3,8-11H2,(H,28,31);1-4,7-9,15,31-32H,5-6,10-11H2,(H,29,33);3*1H/t18-;20-;;15-;;;/m11.1.../s1.

What are the key properties of N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen?

N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 1907.00 g/mol, XLogP of 17.76, 25 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-6-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;N-[2-cyclobutyl-1-(2-hydroxyethyl)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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 162098906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).