2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid

C18H16N2O5 — CID 46884853

IUPAC2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid
SMILESCc1ccc(Cn2nc(OC(C(=O)O)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C18H16N2O5/c1-11-6-8-12(9-7-11)10-20-14-5-3-2-4-13(14)16(19-20)25-15(17(21)22)18(23)24/h2-9,15H,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyYXVMMSDDHDNKBM-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.31
Rot. Bonds6

About 2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid

2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid (PubChem CID 46884853) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid.

Molecular Properties

Compound Name2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid
PubChem CID46884853
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid
SMILESCc1ccc(Cn2nc(OC(C(=O)O)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C18H16N2O5/c1-11-6-8-12(9-7-11)10-20-14-5-3-2-4-13(14)16(19-20)25-15(17(21)22)18(23)24/h2-9,15H,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyYXVMMSDDHDNKBM-UHFFFAOYSA-N
XLogP2.31
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.31
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-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid?
The IUPAC name of 2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid (CID 46884853) is 2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid.
What is the SMILES notation for 2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid?
The canonical SMILES for 2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid is Cc1ccc(Cn2nc(OC(C(=O)O)C(=O)O)c3ccccc32)cc1.
What is the InChIKey of 2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid?
The InChIKey is YXVMMSDDHDNKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-11-6-8-12(9-7-11)10-20-14-5-3-2-4-13(14)16(19-20)25-15(17(21)22)18(23)24/h2-9,15H,10H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid?
2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid has a molecular weight of 340.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methylphenyl)methyl]indazol-3-yl]oxypropanedioic acid is sourced from PubChem (CID 46884853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).