tert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate

C55H64N6O8 — CID 161327449

IUPACtert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2[nH]ncc2c1.COc1ccc(Cn2cc3cc(CC(=O)OC(C)(C)C)ccc3n2)cc1.COc1ccc(Cn2ncc3cc(CC(=O)OC(C)(C)C)ccc32)cc1
InChIInChI=1S/2C21H24N2O3.C13H16N2O2/c1-21(2,3)26-20(24)12-16-7-10-19-17(11-16)13-22-23(19)14-15-5-8-18(25-4)9-6-15;1-21(2,3)26-20(24)12-16-7-10-19-17(11-16)14-23(22-19)13-15-5-8-18(25-4)9-6-15;1-13(2,3)17-12(16)7-9-4-5-11-10(6-9)8-14-15-11/h5-11,13H,12,14H2,1-4H3;5-11,14H,12-13H2,1-4H3;4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyVKYLVHQMKSBQQR-UHFFFAOYSA-N
MW937.15 g/mol
LogP10.40
Rot. Bonds12

About tert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate

tert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate (PubChem CID 161327449) has the molecular formula C55H64N6O8 and a molecular weight of 937.15 g/mol. Its IUPAC name is tert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate
PubChem CID161327449
Molecular FormulaC55H64N6O8
Molecular Weight937.15 g/mol
Exact Mass936.48
IUPAC Nametert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2[nH]ncc2c1.COc1ccc(Cn2cc3cc(CC(=O)OC(C)(C)C)ccc3n2)cc1.COc1ccc(Cn2ncc3cc(CC(=O)OC(C)(C)C)ccc32)cc1
InChIInChI=1S/2C21H24N2O3.C13H16N2O2/c1-21(2,3)26-20(24)12-16-7-10-19-17(11-16)13-22-23(19)14-15-5-8-18(25-4)9-6-15;1-21(2,3)26-20(24)12-16-7-10-19-17(11-16)14-23(22-19)13-15-5-8-18(25-4)9-6-15;1-13(2,3)17-12(16)7-9-4-5-11-10(6-9)8-14-15-11/h5-11,13H,12,14H2,1-4H3;5-11,14H,12-13H2,1-4H3;4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyVKYLVHQMKSBQQR-UHFFFAOYSA-N
XLogP10.40
TPSA161.68 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.15
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate with MolForge

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Related Compounds

methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indazol-5-yl)phenyl]-3-[3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoyloxy]propanoate
CID 91592350
1-[7-(4-fluorophenyl)-2-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-(1H-indazol-5-yl)ethanone
CID 147608549
1-[7-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-(1H-indazol-5-yl)ethanone
CID 160432090
tert-butyl 4-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 161233003
tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]butanoate;2-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethanamine
CID 161588090
2-[(4-Methoxyphenyl)methyl]-8,9-diphenylpyrano[3,4-g]indazol-6-one
CID 168345891
3-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118682187
3-(3-methoxyphenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118683600
2-(1-(4-Methoxybenzyl)-1H-indazol-5-yl)acetic acid ethyl ester
CID 118693375
5-[2-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-indazole
CID 122590025
[2-[(4-Methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
CID 140520185
1-(1H-indazol-3-yl)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 157102936

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate?
The IUPAC name of tert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate (CID 161327449) is tert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate?
The canonical SMILES for tert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate is CC(C)(C)OC(=O)Cc1ccc2[nH]ncc2c1.COc1ccc(Cn2cc3cc(CC(=O)OC(C)(C)C)ccc3n2)cc1.COc1ccc(Cn2ncc3cc(CC(=O)OC(C)(C)C)ccc32)cc1.
What is the InChIKey of tert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate?
The InChIKey is VKYLVHQMKSBQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24N2O3.C13H16N2O2/c1-21(2,3)26-20(24)12-16-7-10-19-17(11-16)13-22-23(19)14-15-5-8-18(25-4)9-6-15;1-21(2,3)26-20(24)12-16-7-10-19-17(11-16)14-23(22-19)13-15-5-8-18(25-4)9-6-15;1-13(2,3)17-12(16)7-9-4-5-11-10(6-9)8-14-15-11/h5-11,13H,12,14H2,1-4H3;5-11,14H,12-13H2,1-4H3;4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate?
tert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate has a molecular weight of 937.15 g/mol, XLogP of 10.40, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1H-indazol-5-yl)acetate;tert-butyl 2-[1-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate;tert-butyl 2-[2-[(4-methoxyphenyl)methyl]indazol-5-yl]acetate is sourced from PubChem (CID 161327449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).