tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

C96H105N13O22 — CID 158052167

IUPACtert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)OC(=O)Cn1nc(C=O)c2ccccc21.CC(C)(C)OC(=O)Cn1nc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c2ccccc21.COC(=O)/C(=C\c1nn(CC(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1nn(CC(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCc1ccccc1.O=Cc1[nH]nc2ccccc12
InChIInChI=1S/C25H29N3O6.C25H27N3O6.C24H27N3O6.C14H16N2O3.C8H6N2O/c2*1-25(2,3)34-22(29)15-28-21-13-9-8-12-18(21)19(27-28)14-20(23(30)32-4)26-24(31)33-16-17-10-6-5-7-11-17;1-24(2,3)33-21(28)14-27-20-12-8-7-11-17(20)18(26-27)13-19(22(29)30)25-23(31)32-15-16-9-5-4-6-10-16;1-14(2,3)19-13(18)8-16-12-7-5-4-6-10(12)11(9-17)15-16;11-5-8-6-3-1-2-4-7(6)9-10-8/h5-13,20H,14-16H2,1-4H3,(H,26,31);5-14H,15-16H2,1-4H3,(H,26,31);4-12,19H,13-15H2,1-3H3,(H,25,31)(H,29,30);4-7,9H,8H2,1-3H3;1-5H,(H,9,10)/b;20-14+;;;/t20-;;19-;;/m0.0../s1
InChIKeyFJPORTWDGXHOOO-FMHAAJLLSA-N
MW1792.96 g/mol
LogP14.07
Rot. Bonds27

About tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 158052167) has the molecular formula C96H105N13O22 and a molecular weight of 1792.96 g/mol. Its IUPAC name is tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Nametert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID158052167
Molecular FormulaC96H105N13O22
Molecular Weight1792.96 g/mol
Exact Mass1791.75
IUPAC Nametert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)OC(=O)Cn1nc(C=O)c2ccccc21.CC(C)(C)OC(=O)Cn1nc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c2ccccc21.COC(=O)/C(=C\c1nn(CC(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1nn(CC(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCc1ccccc1.O=Cc1[nH]nc2ccccc12
InChIInChI=1S/C25H29N3O6.C25H27N3O6.C24H27N3O6.C14H16N2O3.C8H6N2O/c2*1-25(2,3)34-22(29)15-28-21-13-9-8-12-18(21)19(27-28)14-20(23(30)32-4)26-24(31)33-16-17-10-6-5-7-11-17;1-24(2,3)33-21(28)14-27-20-12-8-7-11-17(20)18(26-27)13-19(22(29)30)25-23(31)32-15-16-9-5-4-6-10-16;1-14(2,3)19-13(18)8-16-12-7-5-4-6-10(12)11(9-17)15-16;11-5-8-6-3-1-2-4-7(6)9-10-8/h5-13,20H,14-16H2,1-4H3,(H,26,31);5-14H,15-16H2,1-4H3,(H,26,31);4-12,19H,13-15H2,1-3H3,(H,25,31)(H,29,30);4-7,9H,8H2,1-3H3;1-5H,(H,9,10)/b;20-14+;;;/t20-;;19-;;/m0.0../s1
InChIKeyFJPORTWDGXHOOO-FMHAAJLLSA-N
XLogP14.07
TPSA444.19 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.96
LogP ≤ 514.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(Cyclohexanecarbonyl)-2,3-dihydroindole-2-carboxylate;1-(2-ethylhexoxycarbonyl)-2,3-dihydroindole-2-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylate;1-(2-phenylbutanoyl)-2,3-dihydroindole-2-carboxylate;1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylate;1-propan-2-yloxycarbonylindazole-3-carboxylate
CID 158235593
dicesium;ethyl 1H-indazole-3-carboxylate;hydride;bis(1-(2-hydroxy-3-phenylmethoxypropyl)indazole-3-carboxylic acid);oxido formate;2-(phenylmethoxymethyl)oxirane
CID 158774857
2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;2H-indazol-3-ylmethanol;3-(2H-indazol-3-yl)propanoic acid;methane;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate
CID 158793805
1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate
CID 158872495
2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;2H-indazol-3-ylmethanol;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate
CID 159149487
2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;2H-indazol-3-ylmethanol;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (E)-3-(1H-indazol-3-yl)prop-2-enoate
CID 159149488
CID 159550064
CID 159550064
tert-butyl 4-aminoindazole-1-carboxylate;tert-butyl 4-[[(2R)-1-[1-(4-iodophenyl)cyclopentanecarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl 4-[[(2R)-1-[1-(4-methoxycarbonylphenyl)cyclopentanecarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl 4-[[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;tert-butyl 4-[[(2R)-pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate;4-[1-[(2R)-2-(1H-indazol-4-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentyl]benzoic acid;methyl 4-[1-[(2R)-2-(1H-indazol-4-ylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentyl]benzoate;(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 160178121
dicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate
CID 160735644
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-3-carboxylic acid
CID 160961957
ethyl (E)-3-(2H-indazol-3-yl)-2-methylprop-2-enoate;ethyl 2-(triphenyl-lambda5-phosphanylidene)propanoate;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;(E)-3-(2H-indazol-3-yl)-2-methylprop-2-enoic acid;N-methoxymethanamine;N-methoxy-N-methyl-1H-indazole-3-carboxamide
CID 161067115
3-ethyl-2H-indazole;2H-indazole-3-carbaldehyde;1H-indazole-3-carboxylic acid;3-(2H-indazol-3-yl)propanoic acid;methyl 3-(2H-indazol-3-yl)propanoate;methyl (Z)-3-(1H-indazol-3-yl)prop-2-enoate
CID 161233078

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 158052167) is tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is CC(C)(C)OC(=O)Cn1nc(C=O)c2ccccc21.CC(C)(C)OC(=O)Cn1nc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)c2ccccc21.COC(=O)/C(=C\c1nn(CC(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1nn(CC(=O)OC(C)(C)C)c2ccccc12)NC(=O)OCc1ccccc1.O=Cc1[nH]nc2ccccc12.
What is the InChIKey of tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is FJPORTWDGXHOOO-FMHAAJLLSA-N. The full InChI is InChI=1S/C25H29N3O6.C25H27N3O6.C24H27N3O6.C14H16N2O3.C8H6N2O/c2*1-25(2,3)34-22(29)15-28-21-13-9-8-12-18(21)19(27-28)14-20(23(30)32-4)26-24(31)33-16-17-10-6-5-7-11-17;1-24(2,3)33-21(28)14-27-20-12-8-7-11-17(20)18(26-27)13-19(22(29)30)25-23(31)32-15-16-9-5-4-6-10-16;1-14(2,3)19-13(18)8-16-12-7-5-4-6-10(12)11(9-17)15-16;11-5-8-6-3-1-2-4-7(6)9-10-8/h5-13,20H,14-16H2,1-4H3,(H,26,31);5-14H,15-16H2,1-4H3,(H,26,31);4-12,19H,13-15H2,1-3H3,(H,25,31)(H,29,30);4-7,9H,8H2,1-3H3;1-5H,(H,9,10)/b;20-14+;;;/t20-;;19-;;/m0.0../s1.
What are the key properties of tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 1792.96 g/mol, XLogP of 14.07, 27 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 158052167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).