methyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate

C17H22N2O5 — CID 170073915

IUPACmethyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(C)O)nn2CC(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O5/c1-10(20)15-14-11(16(22)23-5)7-6-8-12(14)19(18-15)9-13(21)24-17(2,3)4/h6-8,10,20H,9H2,1-5H3
InChIKeyBKSDUGVKEAVFLD-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.22
Rot. Bonds4

About methyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate

methyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate (PubChem CID 170073915) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate
PubChem CID170073915
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namemethyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(C)O)nn2CC(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O5/c1-10(20)15-14-11(16(22)23-5)7-6-8-12(14)19(18-15)9-13(21)24-17(2,3)4/h6-8,10,20H,9H2,1-5H3
InChIKeyBKSDUGVKEAVFLD-UHFFFAOYSA-N
XLogP2.22
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazole-4-carboxylate
CID 164884368
acetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate
CID 151215829
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylate
CID 70326272
methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate
CID 118322422
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate
CID 139313971
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]indazole-7-carboxylate
CID 57425151
1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate
CID 91756313
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
tert-butyl 2-(3-ethyl-5-hydroxyindazol-1-yl)acetate
CID 123586260
tert-butyl 2-(3-ethylpyrazolo[5,4-c]pyridin-1-yl)acetate
CID 145446449
tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate
CID 155977865

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate?
The IUPAC name of methyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate (CID 170073915) is methyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate.
What is the SMILES notation for methyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate?
The canonical SMILES for methyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate is COC(=O)c1cccc2c1c(C(C)O)nn2CC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate?
The InChIKey is BKSDUGVKEAVFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10(20)15-14-11(16(22)23-5)7-6-8-12(14)19(18-15)9-13(21)24-17(2,3)4/h6-8,10,20H,9H2,1-5H3.
What are the key properties of methyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate?
methyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-hydroxyethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate is sourced from PubChem (CID 170073915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).