tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid

C111H120BrF3N15O16P — CID 160916054

IUPACtert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)n1nc(-c2cc3cc(OCCBr)ccc3n2C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc21.COP(C)(=O)Oc1ccc2[nH]nc(-c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)c2c1.O=C(O)C(F)(F)F.Oc1ccc2[nH]nc(-c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)c2c1.c1ccc(COc2ccc3[nH]nc(-c4cc5cc(OCCN6CCCCC6)ccc5[nH]4)c3c2)cc1
InChIInChI=1S/C34H36BrN3O6.C29H30N4O2.C24H29N4O4P.C22H24N4O2.C2HF3O2/c1-33(2,3)43-31(39)37-27-14-12-24(41-17-16-35)18-23(27)19-29(37)30-26-20-25(42-21-22-10-8-7-9-11-22)13-15-28(26)38(36-30)32(40)44-34(4,5)6;1-3-7-21(8-4-1)20-35-24-10-12-27-25(19-24)29(32-31-27)28-18-22-17-23(9-11-26(22)30-28)34-16-15-33-13-5-2-6-14-33;1-30-33(2,29)32-19-7-9-22-20(16-19)24(27-26-22)23-15-17-14-18(6-8-21(17)25-23)31-13-12-28-10-4-3-5-11-28;27-16-4-6-20-18(14-16)22(25-24-20)21-13-15-12-17(5-7-19(15)23-21)28-11-10-26-8-2-1-3-9-26;3-2(4,5)1(6)7/h7-15,18-20H,16-17,21H2,1-6H3;1,3-4,7-12,17-19,30H,2,5-6,13-16,20H2,(H,31,32);6-9,14-16,25H,3-5,10-13H2,1-2H3,(H,26,27);4-7,12-14,23,27H,1-3,8-11H2,(H,24,25);(H,6,7)
InChIKeyHJXUPCXIHKEMNE-UHFFFAOYSA-N
MW2088.14 g/mol
LogP25.07
Rot. Bonds28

About tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid

tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid (PubChem CID 160916054) has the molecular formula C111H120BrF3N15O16P and a molecular weight of 2088.14 g/mol. Its IUPAC name is tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid
PubChem CID160916054
Molecular FormulaC111H120BrF3N15O16P
Molecular Weight2088.14 g/mol
Exact Mass2085.79
IUPAC Nametert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)n1nc(-c2cc3cc(OCCBr)ccc3n2C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc21.COP(C)(=O)Oc1ccc2[nH]nc(-c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)c2c1.O=C(O)C(F)(F)F.Oc1ccc2[nH]nc(-c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)c2c1.c1ccc(COc2ccc3[nH]nc(-c4cc5cc(OCCN6CCCCC6)ccc5[nH]4)c3c2)cc1
InChIInChI=1S/C34H36BrN3O6.C29H30N4O2.C24H29N4O4P.C22H24N4O2.C2HF3O2/c1-33(2,3)43-31(39)37-27-14-12-24(41-17-16-35)18-23(27)19-29(37)30-26-20-25(42-21-22-10-8-7-9-11-22)13-15-28(26)38(36-30)32(40)44-34(4,5)6;1-3-7-21(8-4-1)20-35-24-10-12-27-25(19-24)29(32-31-27)28-18-22-17-23(9-11-26(22)30-28)34-16-15-33-13-5-2-6-14-33;1-30-33(2,29)32-19-7-9-22-20(16-19)24(27-26-22)23-15-17-14-18(6-8-21(17)25-23)31-13-12-28-10-4-3-5-11-28;27-16-4-6-20-18(14-16)22(25-24-20)21-13-15-12-17(5-7-19(15)23-21)28-11-10-26-8-2-1-3-9-26;3-2(4,5)1(6)7/h7-15,18-20H,16-17,21H2,1-6H3;1,3-4,7-12,17-19,30H,2,5-6,13-16,20H2,(H,31,32);6-9,14-16,25H,3-5,10-13H2,1-2H3,(H,26,27);4-7,12-14,23,27H,1-3,8-11H2,(H,24,25);(H,6,7)
InChIKeyHJXUPCXIHKEMNE-UHFFFAOYSA-N
XLogP25.07
TPSA366.92 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002088.14
LogP ≤ 525.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-[methyl-[[3-[5-(2-piperazin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-yl]oxy]phosphoryl]oxy-3-[5-(2-piperazin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole
CID 136396992
2-[[2-[5-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]-N,N-diethylethanamine
CID 136397122
4-[2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethyl]morpholine;4-[2-[1-methyl-2-(5-phenylmethoxy-1H-indazol-3-yl)indol-5-yl]oxyethyl]morpholine;3-[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;4-[2-[[2-(5-phenylmethoxy-1H-indazol-3-yl)-1H-indol-5-yl]oxy]ethyl]morpholine
CID 136647660
[3-[5-[2-[3-[[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphoryl]oxypropyl-ethylamino]ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid
CID 143063523
tert-butyl 3-[5-(2-chloroethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;tert-butyl 3-[5-[2-(diethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-ol;N,N-diethyl-2-[[2-(5-phenylmethoxy-1H-indazol-3-yl)-1H-indol-5-yl]oxy]ethanamine
CID 157084410
Tert-butyl 5-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazole-1-carboxylate;tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;vanadium
CID 157991534
[3-[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-yl]oxy-methylphosphinic acid;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-5-yl]oxy]ethanamine
CID 158585206
Tert-butyl 3-[5-(2-chloroethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;tert-butyl 3-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate
CID 160098224
tert-butyl 5-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]indol-2-yl]indazole-1-carboxylate;methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]indol-2-yl]indazol-5-yl]oxyphosphinic acid;methyl-[[3-[5-(2-piperazin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-yl]oxy]phosphinic acid
CID 160532650
3-[6-[2-(diethylamino)ethoxy]-1H-indol-2-yl]-1H-indazol-5-ol;N,N-diethyl-2-[[2-[5-[methoxy(methyl)phosphoryl]oxy-1H-indazol-3-yl]-1H-indol-6-yl]oxy]ethanamine;N,N-diethyl-2-[1-methyl-2-(1-methyl-5-phenylmethoxyindazol-3-yl)indol-6-yl]oxyethanamine;N,N-diethyl-2-[[2-(5-phenylmethoxy-1H-indazol-3-yl)-1H-indol-6-yl]oxy]ethanamine
CID 160958550
tert-butyl 3-iodo-5-phenylmethoxyindazole-1-carboxylate;3-(1H-indol-2-yl)-1H-indazol-5-ol;3-(1H-indol-2-yl)-5-phenylmethoxy-1H-indazole;molecular iodine;hydroiodide
CID 161530989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid (CID 160916054) is tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)n1nc(-c2cc3cc(OCCBr)ccc3n2C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc21.COP(C)(=O)Oc1ccc2[nH]nc(-c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)c2c1.O=C(O)C(F)(F)F.Oc1ccc2[nH]nc(-c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)c2c1.c1ccc(COc2ccc3[nH]nc(-c4cc5cc(OCCN6CCCCC6)ccc5[nH]4)c3c2)cc1.
What is the InChIKey of tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid?
The InChIKey is HJXUPCXIHKEMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrN3O6.C29H30N4O2.C24H29N4O4P.C22H24N4O2.C2HF3O2/c1-33(2,3)43-31(39)37-27-14-12-24(41-17-16-35)18-23(27)19-29(37)30-26-20-25(42-21-22-10-8-7-9-11-22)13-15-28(26)38(36-30)32(40)44-34(4,5)6;1-3-7-21(8-4-1)20-35-24-10-12-27-25(19-24)29(32-31-27)28-18-22-17-23(9-11-26(22)30-28)34-16-15-33-13-5-2-6-14-33;1-30-33(2,29)32-19-7-9-22-20(16-19)24(27-26-22)23-15-17-14-18(6-8-21(17)25-23)31-13-12-28-10-4-3-5-11-28;27-16-4-6-20-18(14-16)22(25-24-20)21-13-15-12-17(5-7-19(15)23-21)28-11-10-26-8-2-1-3-9-26;3-2(4,5)1(6)7/h7-15,18-20H,16-17,21H2,1-6H3;1,3-4,7-12,17-19,30H,2,5-6,13-16,20H2,(H,31,32);6-9,14-16,25H,3-5,10-13H2,1-2H3,(H,26,27);4-7,12-14,23,27H,1-3,8-11H2,(H,24,25);(H,6,7).
What are the key properties of tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid?
tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid has a molecular weight of 2088.14 g/mol, XLogP of 25.07, 28 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(2-bromoethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-phenylmethoxyindazole-1-carboxylate;5-[methoxy(methyl)phosphoryl]oxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;5-phenylmethoxy-3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazole;3-[5-(2-piperidin-1-ylethoxy)-1H-indol-2-yl]-1H-indazol-5-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160916054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).