2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid

C19H16FN3O4 — CID 68928279

IUPAC2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid
SMILESCOc1c(C(=O)C(N)C(=O)O)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12
InChIInChI=1S/C19H16FN3O4/c1-27-18-12(17(24)16(21)19(25)26)7-9-14-15(18)13(22-23-14)8-4-10-2-5-11(20)6-3-10/h2-9,16H,21H2,1H3,(H,22,23)(H,25,26)
InChIKeySOXJQURYAVNIAC-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.48
Rot. Bonds6

About 2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid

2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid (PubChem CID 68928279) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is 2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid
PubChem CID68928279
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid
SMILESCOc1c(C(=O)C(N)C(=O)O)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12
InChIInChI=1S/C19H16FN3O4/c1-27-18-12(17(24)16(21)19(25)26)7-9-14-15(18)13(22-23-14)8-4-10-2-5-11(20)6-3-10/h2-9,16H,21H2,1H3,(H,22,23)(H,25,26)
InChIKeySOXJQURYAVNIAC-UHFFFAOYSA-N
XLogP2.48
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.48
H-Bond Donors ≤ 53
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-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid (CID 68928279) is 2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid is COc1c(C(=O)C(N)C(=O)O)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12.
What is the InChIKey of 2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid?
The InChIKey is SOXJQURYAVNIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4/c1-27-18-12(17(24)16(21)19(25)26)7-9-14-15(18)13(22-23-14)8-4-10-2-5-11(20)6-3-10/h2-9,16H,21H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid?
2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid has a molecular weight of 369.35 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]-3-oxopropanoic acid is sourced from PubChem (CID 68928279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).