propan-2-yl 1-benzoylindazole-3-carboxylate

C18H16N2O3 — CID 53357863

IUPACpropan-2-yl 1-benzoylindazole-3-carboxylate
SMILESCC(C)OC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H16N2O3/c1-12(2)23-18(22)16-14-10-6-7-11-15(14)20(19-16)17(21)13-8-4-3-5-9-13/h3-12H,1-2H3
InChIKeyTUVRJMZAVSFWPS-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.29
Rot. Bonds3

About propan-2-yl 1-benzoylindazole-3-carboxylate

propan-2-yl 1-benzoylindazole-3-carboxylate (PubChem CID 53357863) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is propan-2-yl 1-benzoylindazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-benzoylindazole-3-carboxylate
PubChem CID53357863
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namepropan-2-yl 1-benzoylindazole-3-carboxylate
SMILESCC(C)OC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H16N2O3/c1-12(2)23-18(22)16-14-10-6-7-11-15(14)20(19-16)17(21)13-8-4-3-5-9-13/h3-12H,1-2H3
InChIKeyTUVRJMZAVSFWPS-UHFFFAOYSA-N
XLogP3.29
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-benzoylindazole-3-carboxylate?
The IUPAC name of propan-2-yl 1-benzoylindazole-3-carboxylate (CID 53357863) is propan-2-yl 1-benzoylindazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-benzoylindazole-3-carboxylate?
The canonical SMILES for propan-2-yl 1-benzoylindazole-3-carboxylate is CC(C)OC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of propan-2-yl 1-benzoylindazole-3-carboxylate?
The InChIKey is TUVRJMZAVSFWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12(2)23-18(22)16-14-10-6-7-11-15(14)20(19-16)17(21)13-8-4-3-5-9-13/h3-12H,1-2H3.
What are the key properties of propan-2-yl 1-benzoylindazole-3-carboxylate?
propan-2-yl 1-benzoylindazole-3-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-benzoylindazole-3-carboxylate is sourced from PubChem (CID 53357863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).