2-(1-benzylindazol-3-yl)oxypropanedioic acid

C17H14N2O5 — CID 46204252

IUPAC2-(1-benzylindazol-3-yl)oxypropanedioic acid
SMILESO=C(O)C(Oc1nn(Cc2ccccc2)c2ccccc12)C(=O)O
InChIInChI=1S/C17H14N2O5/c20-16(21)14(17(22)23)24-15-12-8-4-5-9-13(12)19(18-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,20,21)(H,22,23)
InChIKeyIGULOYSOGFNAFG-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.00
Rot. Bonds6

About 2-(1-benzylindazol-3-yl)oxypropanedioic acid

2-(1-benzylindazol-3-yl)oxypropanedioic acid (PubChem CID 46204252) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-(1-benzylindazol-3-yl)oxypropanedioic acid.

Molecular Properties

Compound Name2-(1-benzylindazol-3-yl)oxypropanedioic acid
PubChem CID46204252
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name2-(1-benzylindazol-3-yl)oxypropanedioic acid
SMILESO=C(O)C(Oc1nn(Cc2ccccc2)c2ccccc12)C(=O)O
InChIInChI=1S/C17H14N2O5/c20-16(21)14(17(22)23)24-15-12-8-4-5-9-13(12)19(18-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,20,21)(H,22,23)
InChIKeyIGULOYSOGFNAFG-UHFFFAOYSA-N
XLogP2.00
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylindazol-3-yl)oxypropanedioic acid?
The IUPAC name of 2-(1-benzylindazol-3-yl)oxypropanedioic acid (CID 46204252) is 2-(1-benzylindazol-3-yl)oxypropanedioic acid.
What is the SMILES notation for 2-(1-benzylindazol-3-yl)oxypropanedioic acid?
The canonical SMILES for 2-(1-benzylindazol-3-yl)oxypropanedioic acid is O=C(O)C(Oc1nn(Cc2ccccc2)c2ccccc12)C(=O)O.
What is the InChIKey of 2-(1-benzylindazol-3-yl)oxypropanedioic acid?
The InChIKey is IGULOYSOGFNAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-16(21)14(17(22)23)24-15-12-8-4-5-9-13(12)19(18-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,20,21)(H,22,23).
What are the key properties of 2-(1-benzylindazol-3-yl)oxypropanedioic acid?
2-(1-benzylindazol-3-yl)oxypropanedioic acid has a molecular weight of 326.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylindazol-3-yl)oxypropanedioic acid is sourced from PubChem (CID 46204252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).