ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate

C20H20ClFN2O2 — CID 66888714

IUPACethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate
SMILESCCOC(=O)CCc1nn(Cc2ccc(F)cc2Cl)c2cc(C)ccc12
InChIInChI=1S/C20H20ClFN2O2/c1-3-26-20(25)9-8-18-16-7-4-13(2)10-19(16)24(23-18)12-14-5-6-15(22)11-17(14)21/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyUJASEPZZPVANNE-UHFFFAOYSA-N
MW374.84 g/mol
LogP4.68
Rot. Bonds6

About ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate

ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate (PubChem CID 66888714) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate
PubChem CID66888714
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC Nameethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate
SMILESCCOC(=O)CCc1nn(Cc2ccc(F)cc2Cl)c2cc(C)ccc12
InChIInChI=1S/C20H20ClFN2O2/c1-3-26-20(25)9-8-18-16-7-4-13(2)10-19(16)24(23-18)12-14-5-6-15(22)11-17(14)21/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyUJASEPZZPVANNE-UHFFFAOYSA-N
XLogP4.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate (CID 66888714) is ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate is CCOC(=O)CCc1nn(Cc2ccc(F)cc2Cl)c2cc(C)ccc12.
What is the InChIKey of ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate?
The InChIKey is UJASEPZZPVANNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2/c1-3-26-20(25)9-8-18-16-7-4-13(2)10-19(16)24(23-18)12-14-5-6-15(22)11-17(14)21/h4-7,10-11H,3,8-9,12H2,1-2H3.
What are the key properties of ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate?
ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate has a molecular weight of 374.84 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylindazol-3-yl]propanoate is sourced from PubChem (CID 66888714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).