4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid

C132H131BBr4ClF18N19O19 — CID 157367622

About 4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid

4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid (PubChem CID 157367622) has the molecular formula C132H131BBr4ClF18N19O19 and a molecular weight of 2995.46 g/mol. Its IUPAC name is 4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid.

Molecular Properties

• Compound Name: 4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid
• PubChem CID: 157367622
• Molecular Formula: C132H131BBr4ClF18N19O19
• Molecular Weight: 2995.46 g/mol
• Exact Mass: 2989.61
• IUPAC Name: 4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3[nH]cc(F)c13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1c(F)cn3C(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)CC2.CCc1cccc(CC)c1-n1nc2c(c1B(O)O)CN(C(=O)OC(C)(C)C)CC2.COc1c(F)cc(Br)c2c(F)c[nH]c12.COc1c(F)cc(Br)c2c(F)cn(C(=O)OC(C)(C)C)c12.COc1c(F)cc(Br)c2c1NC(=O)C2(F)F.COc1c(F)cc(Br)c2c1NC(=O)C2=O.FC(F)(F)c1cnc(Cl)nc1
• InChI: InChI=1S/C35H42F2N4O5.C30H27F5N6O.C21H30BN3O4.C14H14BrF2NO3.C9H5BrF3NO2.C9H6BrF2NO.C9H5BrFNO3.C5H2ClF3N2/c1-10-20-13-12-14-21(11-2)28(20)41-29(23-18-39(16-15-26(23)38-41)32(42)45-34(3,4)5)22-17-24(36)31(44-9)30-27(22)25(37)19-40(30)33(43)46-35(6,7)8;1-4-16-7-6-8-17(5-2)26(16)41-27(19-11-21(31)28(42-3)25-24(19)22(32)14-36-25)20-15-40(10-9-23(20)39-41)29-37-12-18(13-38-29)30(33,34)35;1-6-14-9-8-10-15(7-2)18(14)25-19(22(27)28)16-13-24(12-11-17(16)23-25)20(26)29-21(3,4)5;1-14(2,3)21-13(19)18-6-9(17)10-7(15)5-8(16)12(20-4)11(10)18;1-16-7-4(11)2-3(10)5-6(7)14-8(15)9(5,12)13;1-14-9-5(11)2-4(10)7-6(12)3-13-8(7)9;1-15-8-4(11)2-3(10)5-6(8)12-9(14)7(5)13;6-4-10-1-3(2-11-4)5(7,8)9/h12-14,17,19H,10-11,15-16,18H2,1-9H3;6-8,11-14,36H,4-5,9-10,15H2,1-3H3;8-10,27-28H,6-7,11-13H2,1-5H3;5-6H,1-4H3;2H,1H3,(H,14,15);2-3,13H,1H3;2H,1H3,(H,12,13,14);1-2H
• InChIKey: BJJLGHLQRSRGIH-UHFFFAOYSA-N
• XLogP: 30.97
• TPSA: 432.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2995.46
LogP ≤ 5	30.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid?

The IUPAC name of 4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid (CID 157367622) is 4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid.

What is the SMILES notation for 4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid?

The canonical SMILES for 4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3[nH]cc(F)c13)CN(c1ncc(C(F)(F)F)cn1)CC2.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1c(F)cn3C(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)CC2.CCc1cccc(CC)c1-n1nc2c(c1B(O)O)CN(C(=O)OC(C)(C)C)CC2.COc1c(F)cc(Br)c2c(F)c[nH]c12.COc1c(F)cc(Br)c2c(F)cn(C(=O)OC(C)(C)C)c12.COc1c(F)cc(Br)c2c1NC(=O)C2(F)F.COc1c(F)cc(Br)c2c1NC(=O)C2=O.FC(F)(F)c1cnc(Cl)nc1.

What is the InChIKey of 4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid?

The InChIKey is BJJLGHLQRSRGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N4O5.C30H27F5N6O.C21H30BN3O4.C14H14BrF2NO3.C9H5BrF3NO2.C9H6BrF2NO.C9H5BrFNO3.C5H2ClF3N2/c1-10-20-13-12-14-21(11-2)28(20)41-29(23-18-39(16-15-26(23)38-41)32(42)45-34(3,4)5)22-17-24(36)31(44-9)30-27(22)25(37)19-40(30)33(43)46-35(6,7)8;1-4-16-7-6-8-17(5-2)26(16)41-27(19-11-21(31)28(42-3)25-24(19)22(32)14-36-25)20-15-40(10-9-23(20)39-41)29-37-12-18(13-38-29)30(33,34)35;1-6-14-9-8-10-15(7-2)18(14)25-19(22(27)28)16-13-24(12-11-17(16)23-25)20(26)29-21(3,4)5;1-14(2,3)21-13(19)18-6-9(17)10-7(15)5-8(16)12(20-4)11(10)18;1-16-7-4(11)2-3(10)5-6(7)14-8(15)9(5,12)13;1-14-9-5(11)2-4(10)7-6(12)3-13-8(7)9;1-15-8-4(11)2-3(10)5-6(8)12-9(14)7(5)13;6-4-10-1-3(2-11-4)5(7,8)9/h12-14,17,19H,10-11,15-16,18H2,1-9H3;6-8,11-14,36H,4-5,9-10,15H2,1-3H3;8-10,27-28H,6-7,11-13H2,1-5H3;5-6H,1-4H3;2H,1H3,(H,14,15);2-3,13H,1H3;2H,1H3,(H,12,13,14);1-2H.

What are the key properties of 4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid?

4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid has a molecular weight of 2995.46 g/mol, XLogP of 30.97, 19 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3,6-difluoro-7-methoxy-1H-indole;4-bromo-6-fluoro-7-methoxy-1H-indole-2,3-dione;4-bromo-3,3,6-trifluoro-7-methoxy-1H-indol-2-one;tert-butyl 4-bromo-3,6-difluoro-7-methoxyindole-1-carboxylate;tert-butyl 2-(2,6-diethylphenyl)-3-[3,6-difluoro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;2-chloro-5-(trifluoromethyl)pyrimidine;2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;[2-(2,6-diethylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]boronic acid is sourced from PubChem (CID 157367622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).