ethyl 2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate

C20H16ClN3O3 — CID 118120878

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

About ethyl 2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate

ethyl 2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate (PubChem CID 118120878) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is ethyl 2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate
PubChem CID118120878
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Nameethyl 2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2c(C)nn(Cc3c(Cl)cccc3C#N)c2c1
InChIInChI=1S/C20H16ClN3O3/c1-3-27-20(26)19(25)13-7-8-15-12(2)23-24(18(15)9-13)11-16-14(10-22)5-4-6-17(16)21/h4-9H,3,11H2,1-2H3
InChIKeyNBBBWICVYDQTTH-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-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate (CID 118120878) is ethyl 2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc2c(C)nn(Cc3c(Cl)cccc3C#N)c2c1.
What is the InChIKey of ethyl 2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate?
The InChIKey is NBBBWICVYDQTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-3-27-20(26)19(25)13-7-8-15-12(2)23-24(18(15)9-13)11-16-14(10-22)5-4-6-17(16)21/h4-9H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate?
ethyl 2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-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-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate is sourced from PubChem (CID 118120878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).