tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate

C19H23BrN2O4 — CID 142420816

IUPACtert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate
SMILESC=CCOCc1cc(Br)cc2c(C(C)=O)nn(CC(=O)OC(C)(C)C)c12
InChIInChI=1S/C19H23BrN2O4/c1-6-7-25-11-13-8-14(20)9-15-17(12(2)23)21-22(18(13)15)10-16(24)26-19(3,4)5/h6,8-9H,1,7,10-11H2,2-5H3
InChIKeyZSDRPFLSQGHETN-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate

tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate (PubChem CID 142420816) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate
PubChem CID142420816
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Nametert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate
SMILESC=CCOCc1cc(Br)cc2c(C(C)=O)nn(CC(=O)OC(C)(C)C)c12
InChIInChI=1S/C19H23BrN2O4/c1-6-7-25-11-13-8-14(20)9-15-17(12(2)23)21-22(18(13)15)10-16(24)26-19(3,4)5/h6,8-9H,1,7,10-11H2,2-5H3
InChIKeyZSDRPFLSQGHETN-UHFFFAOYSA-N
XLogP4.05
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-acetyl-7-prop-2-enyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]acetate
CID 166041189
tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
CID 142420387
tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
CID 135318480
tert-butyl 3-[2-(prop-2-enoxymethyl)phenyl]propanoate
CID 21062277
tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate
CID 126623181
tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol
CID 142496222
tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
CID 142420428
tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate
CID 155977865
tert-butyl 2-[3-acetyl-6-(dimethylcarbamoyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
CID 126643359
tert-butyl 2-(3-iodo-5-methylpyrazol-1-yl)acetate
CID 135395562
tert-butyl 2-(5-fluoro-3-methylpyrazol-1-yl)acetate
CID 135396663
tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate
CID 166697051

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate (CID 142420816) is tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate is C=CCOCc1cc(Br)cc2c(C(C)=O)nn(CC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate?
The InChIKey is ZSDRPFLSQGHETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-6-7-25-11-13-8-14(20)9-15-17(12(2)23)21-22(18(13)15)10-16(24)26-19(3,4)5/h6,8-9H,1,7,10-11H2,2-5H3.
What are the key properties of tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate?
tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate has a molecular weight of 423.31 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate is sourced from PubChem (CID 142420816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).