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

C103H130F9N9O19S — CID 158252620

IUPACN-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESCCS(=O)(=O)NC[C@H](O)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.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)n2CCCO)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]
InChIInChI=1S/C28H33F2N3O6S.C26H26F2N2O4.C26H32N2O4.C23H19F5N2O5.10H2/c1-5-40(36,37)31-15-20(34)16-33-21-8-7-19(12-17(21)13-24(33)26(2,3)4)32-25(35)27(10-11-27)18-6-9-22-23(14-18)39-28(29,30)38-22;27-26(28)33-22-8-5-18(15-23(22)34-26)25(9-10-25)24(32)29-19-6-7-20-17(13-19)14-21(16-3-1-4-16)30(20)11-2-12-31;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;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;;;;;;;;;;/h6-9,12-14,20,31,34H,5,10-11,15-16H2,1-4H3,(H,32,35);5-8,13-16,31H,1-4,9-12H2,(H,29,32);5-10,13-14,20,29-30H,11-12,15-16H2,1-4H3,(H,27,31);1-4,7-9,15,31-32H,5-6,10-11H2,(H,29,33);10*1H/t20-;;20-;15-;;;;;;;;;;/m0.11........../s1
InChIKeyGGXBKLVQXVGGEO-NCWOUABCSA-N
MW2001.27 g/mol
LogP19.95
Rot. Bonds29

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

N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 158252620) has the molecular formula C103H130F9N9O19S and a molecular weight of 2001.27 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID158252620
Molecular FormulaC103H130F9N9O19S
Molecular Weight2001.27 g/mol
Exact Mass1999.91
IUPAC NameN-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESCCS(=O)(=O)NC[C@H](O)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.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)n2CCCO)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]
InChIInChI=1S/C28H33F2N3O6S.C26H26F2N2O4.C26H32N2O4.C23H19F5N2O5.10H2/c1-5-40(36,37)31-15-20(34)16-33-21-8-7-19(12-17(21)13-24(33)26(2,3)4)32-25(35)27(10-11-27)18-6-9-22-23(14-18)39-28(29,30)38-22;27-26(28)33-22-8-5-18(15-23(22)34-26)25(9-10-25)24(32)29-19-6-7-20-17(13-19)14-21(16-3-1-4-16)30(20)11-2-12-31;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;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;;;;;;;;;;/h6-9,12-14,20,31,34H,5,10-11,15-16H2,1-4H3,(H,32,35);5-8,13-16,31H,1-4,9-12H2,(H,29,32);5-10,13-14,20,29-30H,11-12,15-16H2,1-4H3,(H,27,31);1-4,7-9,15,31-32H,5-6,10-11H2,(H,29,33);10*1H/t20-;;20-;15-;;;;;;;;;;/m0.11........../s1
InChIKeyGGXBKLVQXVGGEO-NCWOUABCSA-N
XLogP19.95
TPSA368.28 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002001.27
LogP ≤ 519.95
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Analyze N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen (CID 158252620) is N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen is CCS(=O)(=O)NC[C@H](O)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.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)n2CCCO)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-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is GGXBKLVQXVGGEO-NCWOUABCSA-N. The full InChI is InChI=1S/C28H33F2N3O6S.C26H26F2N2O4.C26H32N2O4.C23H19F5N2O5.10H2/c1-5-40(36,37)31-15-20(34)16-33-21-8-7-19(12-17(21)13-24(33)26(2,3)4)32-25(35)27(10-11-27)18-6-9-22-23(14-18)39-28(29,30)38-22;27-26(28)33-22-8-5-18(15-23(22)34-26)25(9-10-25)24(32)29-19-6-7-20-17(13-19)14-21(16-3-1-4-16)30(20)11-2-12-31;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;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;;;;;;;;;;/h6-9,12-14,20,31,34H,5,10-11,15-16H2,1-4H3,(H,32,35);5-8,13-16,31H,1-4,9-12H2,(H,29,32);5-10,13-14,20,29-30H,11-12,15-16H2,1-4H3,(H,27,31);1-4,7-9,15,31-32H,5-6,10-11H2,(H,29,33);10*1H/t20-;;20-;15-;;;;;;;;;;/m0.11........../s1.
What are the key properties of N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen?
N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 2001.27 g/mol, XLogP of 19.95, 29 rotatable bonds, 11 hydrogen bond donors, and 23 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-(4-methoxyphenyl)cyclopropane-1-carboxamide;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;N-[2-cyclobutyl-1-(3-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-[(2R)-2,3-dihydroxypropyl]-2-(trifluoromethyl)indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 158252620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).