2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile

C20H18ClN3O3 — CID 166879912

IUPAC2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile
SMILESCCOC(O)C(=O)c1ccc2c(Cl)nn(Cc3c(C)cccc3C#N)c2c1
InChIInChI=1S/C20H18ClN3O3/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/h4-9,20,26H,3,11H2,1-2H3
InChIKeyJJHSDITXJKGTOV-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.46
Rot. Bonds6

About 2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile

2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile (PubChem CID 166879912) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile
PubChem CID166879912
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile
SMILESCCOC(O)C(=O)c1ccc2c(Cl)nn(Cc3c(C)cccc3C#N)c2c1
InChIInChI=1S/C20H18ClN3O3/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/h4-9,20,26H,3,11H2,1-2H3
InChIKeyJJHSDITXJKGTOV-UHFFFAOYSA-N
XLogP3.46
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-Chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid
CID 118105150
2-[1-[(2-Cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid
CID 118105410
Ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate
CID 118120861
2-[[3-Chloro-6-(2-ethoxy-1,1-difluoro-2-hydroxyethyl)indazol-1-yl]methyl]-3-methylbenzonitrile
CID 137507952
Ethyl 2-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate
CID 68184465
2-[1-[(2,6-Dichlorophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetic acid
CID 89914536
2-[3-Chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetic acid
CID 118105232
2-[1-[(2-Cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetic acid
CID 118105287
2-[1-[(2-Cyano-6-methylphenyl)methyl]-3-(dimethoxymethyl)indazol-6-yl]-2-oxoacetic acid
CID 118105317
Ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2-oxoacetate
CID 118120868
Ethyl 2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2-oxoacetate
CID 118120878
Ethyl 2-[1-[(2-cyano-6-methylphenyl)methyl]-3-formylindazol-6-yl]-2-oxoacetate
CID 118120895

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile?
The IUPAC name of 2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile (CID 166879912) is 2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile?
The canonical SMILES for 2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile is CCOC(O)C(=O)c1ccc2c(Cl)nn(Cc3c(C)cccc3C#N)c2c1.
What is the InChIKey of 2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile?
The InChIKey is JJHSDITXJKGTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/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/h4-9,20,26H,3,11H2,1-2H3.
What are the key properties of 2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile?
2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile has a molecular weight of 383.84 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-6-(2-ethoxy-2-hydroxyacetyl)indazol-1-yl]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 166879912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).