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

C95H123N15O22P2 — CID 160532650

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc3c(c2)cc(-c2nn(C(=O)OC(C)(C)C)c4ccc(O)cc24)n3C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(CCOc2ccc3c(c2)cc(-c2nn(C(=O)OC(C)(C)C)c4ccc(OP(C)(=O)O)cc24)n3C(=O)OC(C)(C)C)CC1.CP(=O)(O)Oc1ccc2[nH]nc(-c3cc4cc(OCCN5CCNCC5)ccc4[nH]3)c2c1
InChIInChI=1S/C37H50N5O10P.C36H47N5O8.C22H26N5O4P/c1-35(2,3)49-32(43)40-17-15-39(16-18-40)19-20-48-25-11-13-28-24(21-25)22-30(41(28)33(44)50-36(4,5)6)31-27-23-26(52-53(10,46)47)12-14-29(27)42(38-31)34(45)51-37(7,8)9;1-34(2,3)47-31(43)39-16-14-38(15-17-39)18-19-46-25-11-13-27-23(20-25)21-29(40(27)32(44)48-35(4,5)6)30-26-22-24(42)10-12-28(26)41(37-30)33(45)49-36(7,8)9;1-32(28,29)31-17-3-5-20-18(14-17)22(26-25-20)21-13-15-12-16(2-4-19(15)24-21)30-11-10-27-8-6-23-7-9-27/h11-14,21-23H,15-20H2,1-10H3,(H,46,47);10-13,20-22,42H,14-19H2,1-9H3;2-5,12-14,23-24H,6-11H2,1H3,(H,25,26)(H,28,29)
InChIKeyQVTCDAUNBQXETM-UHFFFAOYSA-N
MW1889.06 g/mol
LogP17.40
Rot. Bonds19

About 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

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 (PubChem CID 160532650) has the molecular formula C95H123N15O22P2 and a molecular weight of 1889.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160532650
Molecular FormulaC95H123N15O22P2
Molecular Weight1889.06 g/mol
Exact Mass1887.84
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc3c(c2)cc(-c2nn(C(=O)OC(C)(C)C)c4ccc(O)cc24)n3C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(CCOc2ccc3c(c2)cc(-c2nn(C(=O)OC(C)(C)C)c4ccc(OP(C)(=O)O)cc24)n3C(=O)OC(C)(C)C)CC1.CP(=O)(O)Oc1ccc2[nH]nc(-c3cc4cc(OCCN5CCNCC5)ccc4[nH]3)c2c1
InChIInChI=1S/C37H50N5O10P.C36H47N5O8.C22H26N5O4P/c1-35(2,3)49-32(43)40-17-15-39(16-18-40)19-20-48-25-11-13-28-24(21-25)22-30(41(28)33(44)50-36(4,5)6)31-27-23-26(52-53(10,46)47)12-14-29(27)42(38-31)34(45)51-37(7,8)9;1-34(2,3)47-31(43)39-16-14-38(15-17-39)18-19-46-25-11-13-27-23(20-25)21-29(40(27)32(44)48-35(4,5)6)30-26-22-24(42)10-12-28(26)41(37-30)33(45)49-36(7,8)9;1-32(28,29)31-17-3-5-20-18(14-17)22(26-25-20)21-13-15-12-16(2-4-19(15)24-21)30-11-10-27-8-6-23-7-9-27/h11-14,21-23H,15-20H2,1-10H3,(H,46,47);10-13,20-22,42H,14-19H2,1-9H3;2-5,12-14,23-24H,6-11H2,1H3,(H,25,26)(H,28,29)
InChIKeyQVTCDAUNBQXETM-UHFFFAOYSA-N
XLogP17.40
TPSA416.98 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds19
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001889.06
LogP ≤ 517.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
CID 57562423
3-{1-tert-butoxycarbonyl-5-[2-(4-tert-butoxycarbonylpiperazin-1-yl)ethoxy]-1H-indol-2-yl}-5-(hydroxymethylphosphinoyloxy)indazole-1-carboxylic acid tert-butyl ester
CID 68840985
3-[1-tert-butoxycarbonyl-5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]-5-(methylphenylphosphinoyloxy)indazole-1-carboxylic acid tert-butyl ester
CID 68843358
(2-Methylphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-morpholin-4-ylethoxy)indol-2-yl]indazol-5-yl]oxy-oxophosphanium
CID 68843362
tert-butyl 5-(2-morpholin-4-ylethoxy)-2-(5-phenylmethoxy-1H-indazol-3-yl)indole-1-carboxylate
CID 71010882
Hydroxymethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]ethoxy]indol-2-yl]indazol-5-yl]oxy-oxophosphanium
CID 90687004
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
tert-butyl 2-(5-hydroxy-1H-indazol-3-yl)-5-(2-morpholin-4-ylethoxy)indole-1-carboxylate
CID 141116657
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(CCOc2ccc3c(c2)cc(-c2nn(C(=O)OC(C)(C)C)c4ccc(O)cc24)n3C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(CCOc2ccc3c(c2)cc(-c2nn(C(=O)OC(C)(C)C)c4ccc(OP(C)(=O)O)cc24)n3C(=O)OC(C)(C)C)CC1.CP(=O)(O)Oc1ccc2[nH]nc(-c3cc4cc(OCCN5CCNCC5)ccc4[nH]3)c2c1.
What is the InChIKey of 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?
The InChIKey is QVTCDAUNBQXETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N5O10P.C36H47N5O8.C22H26N5O4P/c1-35(2,3)49-32(43)40-17-15-39(16-18-40)19-20-48-25-11-13-28-24(21-25)22-30(41(28)33(44)50-36(4,5)6)31-27-23-26(52-53(10,46)47)12-14-29(27)42(38-31)34(45)51-37(7,8)9;1-34(2,3)47-31(43)39-16-14-38(15-17-39)18-19-46-25-11-13-27-23(20-25)21-29(40(27)32(44)48-35(4,5)6)30-26-22-24(42)10-12-28(26)41(37-30)33(45)49-36(7,8)9;1-32(28,29)31-17-3-5-20-18(14-17)22(26-25-20)21-13-15-12-16(2-4-19(15)24-21)30-11-10-27-8-6-23-7-9-27/h11-14,21-23H,15-20H2,1-10H3,(H,46,47);10-13,20-22,42H,14-19H2,1-9H3;2-5,12-14,23-24H,6-11H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 1889.06 g/mol, XLogP of 17.40, 19 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160532650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).