diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate

C114H125F14N11O32S3 — CID 162041463

IUPACdiethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(C)=O.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(F)(F)CN)c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(F)(F)CN=[N+]=[N-])c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(F)(F)COS(=O)(=O)c3ccc(C)cc3)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)CC(F)(F)CNC3=O.Cc1ccc(S(=O)(=O)OCC(F)(F)COS(=O)(=O)c2ccc(C)cc2)cc1.O=C(O)c1ccc2cc3n(c2c1)CC(F)(F)CNC3=O.OCC(F)(F)CO
InChIInChI=1S/C24H25F2NO7S.C17H18F2N4O4.C17H20F2N2O4.C17H18F2O6S2.C15H14F2N2O3.C13H10F2N2O3.C8H14O3.C3H6F2O2/c1-4-32-22(28)18-9-8-17-12-21(23(29)33-5-2)27(20(17)13-18)14-24(25,26)15-34-35(30,31)19-10-6-16(3)7-11-19;1-3-26-15(24)12-6-5-11-7-14(16(25)27-4-2)23(13(11)8-12)10-17(18,19)9-21-22-20;1-3-24-15(22)12-6-5-11-7-14(16(23)25-4-2)21(13(11)8-12)10-17(18,19)9-20;1-13-3-7-15(8-4-13)26(20,21)24-11-17(18,19)12-25-27(22,23)16-9-5-14(2)6-10-16;1-2-22-14(21)10-4-3-9-5-12-13(20)18-7-15(16,17)8-19(12)11(9)6-10;14-13(15)5-16-11(18)10-3-7-1-2-8(12(19)20)4-9(7)17(10)6-13;1-5-11-7(10)8(3,4)6(2)9;4-3(5,1-6)2-7/h6-13H,4-5,14-15H2,1-3H3;5-8H,3-4,9-10H2,1-2H3;5-8H,3-4,9-10,20H2,1-2H3;3-10H,11-12H2,1-2H3;3-6H,2,7-8H2,1H3,(H,18,20);1-4H,5-6H2,(H,16,18)(H,19,20);5H2,1-4H3;6-7H,1-2H2
InChIKeyYXIHPNKCTXYJFD-UHFFFAOYSA-N
MW2523.47 g/mol
LogP18.61
Rot. Bonds41

About diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate

diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate (PubChem CID 162041463) has the molecular formula C114H125F14N11O32S3 and a molecular weight of 2523.47 g/mol. Its IUPAC name is diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Namediethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate
PubChem CID162041463
Molecular FormulaC114H125F14N11O32S3
Molecular Weight2523.47 g/mol
Exact Mass2521.74
IUPAC Namediethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(C)=O.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(F)(F)CN)c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(F)(F)CN=[N+]=[N-])c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(F)(F)COS(=O)(=O)c3ccc(C)cc3)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)CC(F)(F)CNC3=O.Cc1ccc(S(=O)(=O)OCC(F)(F)COS(=O)(=O)c2ccc(C)cc2)cc1.O=C(O)c1ccc2cc3n(c2c1)CC(F)(F)CNC3=O.OCC(F)(F)CO
InChIInChI=1S/C24H25F2NO7S.C17H18F2N4O4.C17H20F2N2O4.C17H18F2O6S2.C15H14F2N2O3.C13H10F2N2O3.C8H14O3.C3H6F2O2/c1-4-32-22(28)18-9-8-17-12-21(23(29)33-5-2)27(20(17)13-18)14-24(25,26)15-34-35(30,31)19-10-6-16(3)7-11-19;1-3-26-15(24)12-6-5-11-7-14(16(25)27-4-2)23(13(11)8-12)10-17(18,19)9-21-22-20;1-3-24-15(22)12-6-5-11-7-14(16(23)25-4-2)21(13(11)8-12)10-17(18,19)9-20;1-13-3-7-15(8-4-13)26(20,21)24-11-17(18,19)12-25-27(22,23)16-9-5-14(2)6-10-16;1-2-22-14(21)10-4-3-9-5-12-13(20)18-7-15(16,17)8-19(12)11(9)6-10;14-13(15)5-16-11(18)10-3-7-1-2-8(12(19)20)4-9(7)17(10)6-13;1-5-11-7(10)8(3,4)6(2)9;4-3(5,1-6)2-7/h6-13H,4-5,14-15H2,1-3H3;5-8H,3-4,9-10H2,1-2H3;5-8H,3-4,9-10,20H2,1-2H3;3-10H,11-12H2,1-2H3;3-6H,2,7-8H2,1H3,(H,18,20);1-4H,5-6H2,(H,16,18)(H,19,20);5H2,1-4H3;6-7H,1-2H2
InChIKeyYXIHPNKCTXYJFD-UHFFFAOYSA-N
XLogP18.61
TPSA592.97 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds41
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002523.47
LogP ≤ 518.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate?
The IUPAC name of diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate (CID 162041463) is diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate is CCOC(=O)C(C)(C)C(C)=O.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(F)(F)CN)c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(F)(F)CN=[N+]=[N-])c2c1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(F)(F)COS(=O)(=O)c3ccc(C)cc3)c2c1.CCOC(=O)c1ccc2cc3n(c2c1)CC(F)(F)CNC3=O.Cc1ccc(S(=O)(=O)OCC(F)(F)COS(=O)(=O)c2ccc(C)cc2)cc1.O=C(O)c1ccc2cc3n(c2c1)CC(F)(F)CNC3=O.OCC(F)(F)CO.
What is the InChIKey of diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate?
The InChIKey is YXIHPNKCTXYJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO7S.C17H18F2N4O4.C17H20F2N2O4.C17H18F2O6S2.C15H14F2N2O3.C13H10F2N2O3.C8H14O3.C3H6F2O2/c1-4-32-22(28)18-9-8-17-12-21(23(29)33-5-2)27(20(17)13-18)14-24(25,26)15-34-35(30,31)19-10-6-16(3)7-11-19;1-3-26-15(24)12-6-5-11-7-14(16(25)27-4-2)23(13(11)8-12)10-17(18,19)9-21-22-20;1-3-24-15(22)12-6-5-11-7-14(16(23)25-4-2)21(13(11)8-12)10-17(18,19)9-20;1-13-3-7-15(8-4-13)26(20,21)24-11-17(18,19)12-25-27(22,23)16-9-5-14(2)6-10-16;1-2-22-14(21)10-4-3-9-5-12-13(20)18-7-15(16,17)8-19(12)11(9)6-10;14-13(15)5-16-11(18)10-3-7-1-2-8(12(19)20)4-9(7)17(10)6-13;1-5-11-7(10)8(3,4)6(2)9;4-3(5,1-6)2-7/h6-13H,4-5,14-15H2,1-3H3;5-8H,3-4,9-10H2,1-2H3;5-8H,3-4,9-10,20H2,1-2H3;3-10H,11-12H2,1-2H3;3-6H,2,7-8H2,1H3,(H,18,20);1-4H,5-6H2,(H,16,18)(H,19,20);5H2,1-4H3;6-7H,1-2H2.
What are the key properties of diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate?
diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate has a molecular weight of 2523.47 g/mol, XLogP of 18.61, 41 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(3-amino-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-(3-azido-2,2-difluoropropyl)indole-2,6-dicarboxylate;diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate;[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate;4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylic acid;2,2-difluoropropane-1,3-diol;ethyl 4,4-difluoro-1-oxo-3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-8-carboxylate;ethyl 2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 162041463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).