ethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate

C18H22N2O5 — CID 15306518

IUPACethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate
SMILESCCOC(=O)c1cc(OC(C)=O)c2c(c1)c(CC(C)C)nn2C(C)=O
InChIInChI=1S/C18H22N2O5/c1-6-24-18(23)13-8-14-15(7-10(2)3)19-20(11(4)21)17(14)16(9-13)25-12(5)22/h8-10H,6-7H2,1-5H3
InChIKeyQPBPCCLNKPMVSN-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.00
Rot. Bonds5

About ethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate

ethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate (PubChem CID 15306518) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate
PubChem CID15306518
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nameethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate
SMILESCCOC(=O)c1cc(OC(C)=O)c2c(c1)c(CC(C)C)nn2C(C)=O
InChIInChI=1S/C18H22N2O5/c1-6-24-18(23)13-8-14-15(7-10(2)3)19-20(11(4)21)17(14)16(9-13)25-12(5)22/h8-10H,6-7H2,1-5H3
InChIKeyQPBPCCLNKPMVSN-UHFFFAOYSA-N
XLogP3.00
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-acetyloxy-1-methylindazole-5-carboxylate
CID 170986034
ethyl 5-acetyloxy-6-iodopyridine-3-carboxylate
CID 154776202
ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate
CID 121004665
ethyl 4-acetyloxy-7-methoxynaphthalene-2-carboxylate
CID 14971234
ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate
CID 24728986
ethyl 1-acetyloxydibenzothiophene-3-carboxylate
CID 21192143
ethyl 4,8-diethoxy-2-methylquinoline-6-carboxylate
CID 86685267
ethyl 5-acetyloxy-1-ethylpyrrole-3-carboxylate
CID 121224080
[2-[(1-acetylindazol-3-yl)methoxy]phenyl] acetate
CID 673274
3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
CID 67305199
ethyl 4-methyl-3,5-bis(1,2,4-triazol-4-yl)benzoate
CID 56737296
ethyl 5-(2-methylpropyl)-1-(2-pyridin-2-ylethyl)pyrazole-3-carboxylate
CID 167877073

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate?
The IUPAC name of ethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate (CID 15306518) is ethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate?
The canonical SMILES for ethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate is CCOC(=O)c1cc(OC(C)=O)c2c(c1)c(CC(C)C)nn2C(C)=O.
What is the InChIKey of ethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate?
The InChIKey is QPBPCCLNKPMVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-6-24-18(23)13-8-14-15(7-10(2)3)19-20(11(4)21)17(14)16(9-13)25-12(5)22/h8-10H,6-7H2,1-5H3.
What are the key properties of ethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate?
ethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate is sourced from PubChem (CID 15306518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).