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

C215H105BrF6N16O7Sn — CID 161192697

About 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

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 (PubChem CID 161192697) has the molecular formula C215H105BrF6N16O7Sn and a molecular weight of 3336.91 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161192697
• Molecular Formula: C215H105BrF6N16O7Sn
• Molecular Weight: 3336.91 g/mol
• Exact Mass: 3334.65
• IUPAC Name: 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
• SMILES: C.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(-c4ccnc(F)c4)ccc23)cc2ccccc21.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(Br)ccc23)cc2ccccc21.CCCC[Sn](CCCC)(CCCC)c1ccnc(F)c1.Fc1cc(-c2ccc3c(-c4cc5ccccc5[nH]4)n[nH]c3c2)ccn1.O=C(O)C(F)(F)F.O=c1cc(-c2ccc3c(-c4cc5ccccc5[nH]4)n[nH]c3c2)cc[nH]1
• InChI: InChI=1S/C110H4.C25H21FN4O2.C20H18BrN3O2.C20H13FN4.C20H14N4O.C5H3FN.3C4H9.C2HF3O2.CH4.Sn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-25(2,3)32-24(31)30-20-7-5-4-6-17(20)13-21(30)23-18-9-8-15(12-19(18)28-29-23)16-10-11-27-22(26)14-16;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;21-19-11-13(7-8-22-19)12-5-6-15-17(9-12)24-25-20(15)18-10-14-3-1-2-4-16(14)23-18;25-19-11-13(7-8-21-19)12-5-6-15-17(9-12)23-24-20(15)18-10-14-3-1-2-4-16(14)22-18;6-5-3-1-2-4-7-5;3*1-3-4-2;3-2(4,5)1(6)7;;/h1-2H2;4-14H,1-3H3,(H,28,29);4-11H,1-3H3,(H,22,23);1-11,23H,(H,24,25);1-11,22H,(H,21,25)(H,23,24);2-4H;3*1,3-4H2,2H3;(H,6,7);1H4
• InChIKey: MZTHHFZEDSOAHF-UHFFFAOYSA-N
• XLogP: 44.98
• TPSA: 317.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 246
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3336.91
LogP ≤ 5	44.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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-(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(-c4ccnc(F)c4)ccc23)cc2ccccc21.CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(Br)ccc23)cc2ccccc21.CCCC[Sn](CCCC)(CCCC)c1ccnc(F)c1.Fc1cc(-c2ccc3c(-c4cc5ccccc5[nH]4)n[nH]c3c2)ccn1.O=C(O)C(F)(F)F.O=c1cc(-c2ccc3c(-c4cc5ccccc5[nH]4)n[nH]c3c2)cc[nH]1.

What is the InChIKey of 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?

The InChIKey is MZTHHFZEDSOAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H4.C25H21FN4O2.C20H18BrN3O2.C20H13FN4.C20H14N4O.C5H3FN.3C4H9.C2HF3O2.CH4.Sn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-25(2,3)32-24(31)30-20-7-5-4-6-17(20)13-21(30)23-18-9-8-15(12-19(18)28-29-23)16-10-11-27-22(26)14-16;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;21-19-11-13(7-8-22-19)12-5-6-15-17(9-12)24-25-20(15)18-10-14-3-1-2-4-16(14)23-18;25-19-11-13(7-8-21-19)12-5-6-15-17(9-12)23-24-20(15)18-10-14-3-1-2-4-16(14)22-18;6-5-3-1-2-4-7-5;3*1-3-4-2;3-2(4,5)1(6)7;;/h1-2H2;4-14H,1-3H3,(H,28,29);4-11H,1-3H3,(H,22,23);1-11,23H,(H,24,25);1-11,22H,(H,21,25)(H,23,24);2-4H;3*1,3-4H2,2H3;(H,6,7);1H4;.

What are the key properties of 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?

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 has a molecular weight of 3336.91 g/mol, XLogP of 44.98, 17 rotatable bonds, 8 hydrogen bond donors, and 15 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-(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 is sourced from PubChem (CID 161192697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).