2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid

C21H19N3O5 — CID 118105317

IUPAC2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid
SMILESCOC(OC)c1nn(Cc2c(C)cccc2C#N)c2cc(C(=O)C(=O)O)ccc12
InChIInChI=1S/C21H19N3O5/c1-12-5-4-6-14(10-22)16(12)11-24-17-9-13(19(25)20(26)27)7-8-15(17)18(23-24)21(28-2)29-3/h4-9,21H,11H2,1-3H3,(H,26,27)
InChIKeyKYINRTDISGNCNT-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.82
Rot. Bonds7

About 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid

2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid (PubChem CID 118105317) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid
PubChem CID118105317
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid
SMILESCOC(OC)c1nn(Cc2c(C)cccc2C#N)c2cc(C(=O)C(=O)O)ccc12
InChIInChI=1S/C21H19N3O5/c1-12-5-4-6-14(10-22)16(12)11-24-17-9-13(19(25)20(26)27)7-8-15(17)18(23-24)21(28-2)29-3/h4-9,21H,11H2,1-3H3,(H,26,27)
InChIKeyKYINRTDISGNCNT-UHFFFAOYSA-N
XLogP2.82
TPSA114.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid (CID 118105317) is 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid is COC(OC)c1nn(Cc2c(C)cccc2C#N)c2cc(C(=O)C(=O)O)ccc12.
What is the InChIKey of 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid?
The InChIKey is KYINRTDISGNCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-12-5-4-6-14(10-22)16(12)11-24-17-9-13(19(25)20(26)27)7-8-15(17)18(23-24)21(28-2)29-3/h4-9,21H,11H2,1-3H3,(H,26,27).
What are the key properties of 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid?
2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid has a molecular weight of 393.40 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid is sourced from PubChem (CID 118105317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).