tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate

C19H17ClN2O4 — CID 155410842

IUPACtert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc3c(c2)OCO3)c2c(Cl)cccc21
InChIInChI=1S/C19H17ClN2O4/c1-19(2,3)26-18(23)22-13-6-4-5-12(20)16(13)17(21-22)11-7-8-14-15(9-11)25-10-24-14/h4-9H,10H2,1-3H3
InChIKeyQXIHHGQZGLXKCI-UHFFFAOYSA-N
MW372.81 g/mol
LogP4.87
Rot. Bonds1

About tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate

tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate (PubChem CID 155410842) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate
PubChem CID155410842
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Nametert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc3c(c2)OCO3)c2c(Cl)cccc21
InChIInChI=1S/C19H17ClN2O4/c1-19(2,3)26-18(23)22-13-6-4-5-12(20)16(13)17(21-22)11-7-8-14-15(9-11)25-10-24-14/h4-9H,10H2,1-3H3
InChIKeyQXIHHGQZGLXKCI-UHFFFAOYSA-N
XLogP4.87
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate (CID 155410842) is tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccc3c(c2)OCO3)c2c(Cl)cccc21.
What is the InChIKey of tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate?
The InChIKey is QXIHHGQZGLXKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-19(2,3)26-18(23)22-13-6-4-5-12(20)16(13)17(21-22)11-7-8-14-15(9-11)25-10-24-14/h4-9H,10H2,1-3H3.
What are the key properties of tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate?
tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate has a molecular weight of 372.81 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate is sourced from PubChem (CID 155410842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).