tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid

C111H114BrCl2F3N16O10Sn — CID 160799664

IUPACtert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid
SMILESC.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(-c4ccc[n+]([O-])c4)ccc23)cc2ccccc21.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(-c4cccnc4)ccc23)cc2ccccc21.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(Br)ccc23)cc2ccccc21.CCCC[Sn](CCCC)(CCCC)c1cccnc1.ClCCl.O=C(O)C(F)(F)F.[O-][n+]1cccc(-c2ccc3c(-c4cc5ccccc5[nH]4)n[nH]c3c2)c1
InChIInChI=1S/C25H22N4O3.C25H22N4O2.C20H18BrN3O2.C20H14N4O.C5H4N.3C4H9.C2HF3O2.CH2Cl2.CH4.Sn/c1-25(2,3)32-24(30)29-21-9-5-4-7-17(21)14-22(29)23-19-11-10-16(13-20(19)26-27-23)18-8-6-12-28(31)15-18;1-25(2,3)31-24(30)29-21-9-5-4-7-17(21)14-22(29)23-19-11-10-16(13-20(19)27-28-23)18-8-6-12-26-15-18;1-20(2,3)26-19(25)24-16-7-5-4-6-12(16)10-17(24)18-14-9-8-13(21)11-15(14)22-23-18;25-24-9-3-5-15(12-24)13-7-8-16-18(10-13)22-23-20(16)19-11-14-4-1-2-6-17(14)21-19;1-2-4-6-5-3-1;3*1-3-4-2;3-2(4,5)1(6)7;2-1-3;;/h4-15H,1-3H3,(H,26,27);4-15H,1-3H3,(H,27,28);4-11H,1-3H3,(H,22,23);1-12,21H,(H,22,23);1-2,4-5H;3*1,3-4H2,2H3;(H,6,7);1H2;1H4;
InChIKeyOMTCJAGDBBYMEG-UHFFFAOYSA-N
MW2158.75 g/mol
LogP28.87
Rot. Bonds17

About tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid

tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid (PubChem CID 160799664) has the molecular formula C111H114BrCl2F3N16O10Sn and a molecular weight of 2158.75 g/mol. Its IUPAC name is tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid
PubChem CID160799664
Molecular FormulaC111H114BrCl2F3N16O10Sn
Molecular Weight2158.75 g/mol
Exact Mass2156.64
IUPAC Nametert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid
SMILESC.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(-c4ccc[n+]([O-])c4)ccc23)cc2ccccc21.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(-c4cccnc4)ccc23)cc2ccccc21.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(Br)ccc23)cc2ccccc21.CCCC[Sn](CCCC)(CCCC)c1cccnc1.ClCCl.O=C(O)C(F)(F)F.[O-][n+]1cccc(-c2ccc3c(-c4cc5ccccc5[nH]4)n[nH]c3c2)c1
InChIInChI=1S/C25H22N4O3.C25H22N4O2.C20H18BrN3O2.C20H14N4O.C5H4N.3C4H9.C2HF3O2.CH2Cl2.CH4.Sn/c1-25(2,3)32-24(30)29-21-9-5-4-7-17(21)14-22(29)23-19-11-10-16(13-20(19)26-27-23)18-8-6-12-28(31)15-18;1-25(2,3)31-24(30)29-21-9-5-4-7-17(21)14-22(29)23-19-11-10-16(13-20(19)27-28-23)18-8-6-12-26-15-18;1-20(2,3)26-19(25)24-16-7-5-4-6-12(16)10-17(24)18-14-9-8-13(21)11-15(14)22-23-18;25-24-9-3-5-15(12-24)13-7-8-16-18(10-13)22-23-20(16)19-11-14-4-1-2-6-17(14)21-19;1-2-4-6-5-3-1;3*1-3-4-2;3-2(4,5)1(6)7;2-1-3;;/h4-15H,1-3H3,(H,26,27);4-15H,1-3H3,(H,27,28);4-11H,1-3H3,(H,22,23);1-12,21H,(H,22,23);1-2,4-5H;3*1,3-4H2,2H3;(H,6,7);1H2;1H4;
InChIKeyOMTCJAGDBBYMEG-UHFFFAOYSA-N
XLogP28.87
TPSA341.16 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002158.75
LogP ≤ 528.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate;decahecta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109-nonahectaene;6-(2-fluoro-4-pyridinyl)-3-(1H-indol-2-yl)-1H-indazole;4-[3-(1H-indol-2-yl)-1H-indazol-6-yl]-1H-pyridin-2-one;methane;tributyl-(2-fluoro-4-pyridinyl)stannane;2,2,2-trifluoroacetic acid
CID 161192697

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid (CID 160799664) is tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid is C.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(-c4ccc[n+]([O-])c4)ccc23)cc2ccccc21.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(-c4cccnc4)ccc23)cc2ccccc21.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(Br)ccc23)cc2ccccc21.CCCC[Sn](CCCC)(CCCC)c1cccnc1.ClCCl.O=C(O)C(F)(F)F.[O-][n+]1cccc(-c2ccc3c(-c4cc5ccccc5[nH]4)n[nH]c3c2)c1.
What is the InChIKey of tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid?
The InChIKey is OMTCJAGDBBYMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3.C25H22N4O2.C20H18BrN3O2.C20H14N4O.C5H4N.3C4H9.C2HF3O2.CH2Cl2.CH4.Sn/c1-25(2,3)32-24(30)29-21-9-5-4-7-17(21)14-22(29)23-19-11-10-16(13-20(19)26-27-23)18-8-6-12-28(31)15-18;1-25(2,3)31-24(30)29-21-9-5-4-7-17(21)14-22(29)23-19-11-10-16(13-20(19)27-28-23)18-8-6-12-26-15-18;1-20(2,3)26-19(25)24-16-7-5-4-6-12(16)10-17(24)18-14-9-8-13(21)11-15(14)22-23-18;25-24-9-3-5-15(12-24)13-7-8-16-18(10-13)22-23-20(16)19-11-14-4-1-2-6-17(14)21-19;1-2-4-6-5-3-1;3*1-3-4-2;3-2(4,5)1(6)7;2-1-3;;/h4-15H,1-3H3,(H,26,27);4-15H,1-3H3,(H,27,28);4-11H,1-3H3,(H,22,23);1-12,21H,(H,22,23);1-2,4-5H;3*1,3-4H2,2H3;(H,6,7);1H2;1H4;.
What are the key properties of tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid?
tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid has a molecular weight of 2158.75 g/mol, XLogP of 28.87, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate;tert-butyl 2-[6-(1-oxidopyridin-1-ium-3-yl)-1H-indazol-3-yl]indole-1-carboxylate;tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate;dichloromethane;3-(1H-indol-2-yl)-6-(1-oxidopyridin-1-ium-3-yl)-1H-indazole;methane;tributyl(pyridin-3-yl)stannane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160799664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).