ethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate

C21H17N3O4 — CID 118120895

IUPACethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2c(C=O)nn(Cc3c(C)cccc3C#N)c2c1
InChIInChI=1S/C21H17N3O4/c1-3-28-21(27)20(26)14-7-8-16-18(12-25)23-24(19(16)9-14)11-17-13(2)5-4-6-15(17)10-22/h4-9,12H,3,11H2,1-2H3
InChIKeyWWRRTDHJJFYNMQ-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.82
Rot. Bonds6

About ethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate

ethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate (PubChem CID 118120895) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is ethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate
PubChem CID118120895
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Nameethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2c(C=O)nn(Cc3c(C)cccc3C#N)c2c1
InChIInChI=1S/C21H17N3O4/c1-3-28-21(27)20(26)14-7-8-16-18(12-25)23-24(19(16)9-14)11-17-13(2)5-4-6-15(17)10-22/h4-9,12H,3,11H2,1-2H3
InChIKeyWWRRTDHJJFYNMQ-UHFFFAOYSA-N
XLogP2.82
TPSA102.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate (CID 118120895) is ethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc2c(C=O)nn(Cc3c(C)cccc3C#N)c2c1.
What is the InChIKey of ethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate?
The InChIKey is WWRRTDHJJFYNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-3-28-21(27)20(26)14-7-8-16-18(12-25)23-24(19(16)9-14)11-17-13(2)5-4-6-15(17)10-22/h4-9,12H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate?
ethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate has a molecular weight of 375.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate is sourced from PubChem (CID 118120895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).