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

C20H16ClN3O3 — CID 118120868

IUPACethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2c(Cl)nn(Cc3c(C)cccc3C#N)c2c1
InChIInChI=1S/C20H16ClN3O3/c1-3-27-20(26)18(25)13-7-8-15-17(9-13)24(23-19(15)21)11-16-12(2)5-4-6-14(16)10-22/h4-9H,3,11H2,1-2H3
InChIKeyXHMPHTMBCPTTGN-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.66
Rot. Bonds5

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

ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate (PubChem CID 118120868) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate
PubChem CID118120868
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Nameethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2c(Cl)nn(Cc3c(C)cccc3C#N)c2c1
InChIInChI=1S/C20H16ClN3O3/c1-3-27-20(26)18(25)13-7-8-15-17(9-13)24(23-19(15)21)11-16-12(2)5-4-6-14(16)10-22/h4-9H,3,11H2,1-2H3
InChIKeyXHMPHTMBCPTTGN-UHFFFAOYSA-N
XLogP3.66
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate (CID 118120868) is ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc2c(Cl)nn(Cc3c(C)cccc3C#N)c2c1.
What is the InChIKey of ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate?
The InChIKey is XHMPHTMBCPTTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-3-27-20(26)18(25)13-7-8-15-17(9-13)24(23-19(15)21)11-16-12(2)5-4-6-14(16)10-22/h4-9H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate?
ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate has a molecular weight of 381.82 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate is sourced from PubChem (CID 118120868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).