2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid

C20H21N3O4 — CID 70027980

IUPAC2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc2n[nH]c(C(C)C)c2c1
InChIInChI=1S/C20H21N3O4/c1-10(2)17-15-9-14(5-6-16(15)22-23-17)27-18-11(3)7-13(8-12(18)4)21-19(24)20(25)26/h5-10H,1-4H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyAQNGYSQJPOGMSD-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.12
Rot. Bonds4

About 2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid

2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid (PubChem CID 70027980) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid
PubChem CID70027980
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc2n[nH]c(C(C)C)c2c1
InChIInChI=1S/C20H21N3O4/c1-10(2)17-15-9-14(5-6-16(15)22-23-17)27-18-11(3)7-13(8-12(18)4)21-19(24)20(25)26/h5-10H,1-4H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyAQNGYSQJPOGMSD-UHFFFAOYSA-N
XLogP4.12
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid (CID 70027980) is 2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc2n[nH]c(C(C)C)c2c1.
What is the InChIKey of 2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid?
The InChIKey is AQNGYSQJPOGMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-10(2)17-15-9-14(5-6-16(15)22-23-17)27-18-11(3)7-13(8-12(18)4)21-19(24)20(25)26/h5-10H,1-4H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid?
2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid has a molecular weight of 367.41 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[(3-propan-2-yl-2H-indazol-5-yl)oxy]anilino]-2-oxoacetic acid is sourced from PubChem (CID 70027980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).