ethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate

C21H18Cl2F3N3O4 — CID 67584439

IUPACethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCOc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1
InChIInChI=1S/C21H18Cl2F3N3O4/c1-2-32-19(31)11-27-18(30)5-6-33-14-4-3-12-10-28-29(17(12)9-14)20-15(22)7-13(8-16(20)23)21(24,25)26/h3-4,7-10H,2,5-6,11H2,1H3,(H,27,30)
InChIKeyIMDVNFSUQUWCAM-UHFFFAOYSA-N
MW504.29 g/mol
LogP4.80
Rot. Bonds8

About ethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate

ethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate (PubChem CID 67584439) has the molecular formula C21H18Cl2F3N3O4 and a molecular weight of 504.29 g/mol. Its IUPAC name is ethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate
PubChem CID67584439
Molecular FormulaC21H18Cl2F3N3O4
Molecular Weight504.29 g/mol
Exact Mass503.06
IUPAC Nameethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCOc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1
InChIInChI=1S/C21H18Cl2F3N3O4/c1-2-32-19(31)11-27-18(30)5-6-33-14-4-3-12-10-28-29(17(12)9-14)20-15(22)7-13(8-16(20)23)21(24,25)26/h3-4,7-10H,2,5-6,11H2,1H3,(H,27,30)
InChIKeyIMDVNFSUQUWCAM-UHFFFAOYSA-N
XLogP4.80
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.29
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate?
The IUPAC name of ethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate (CID 67584439) is ethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate.
What is the SMILES notation for ethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate?
The canonical SMILES for ethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate is CCOC(=O)CNC(=O)CCOc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1.
What is the InChIKey of ethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate?
The InChIKey is IMDVNFSUQUWCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O4/c1-2-32-19(31)11-27-18(30)5-6-33-14-4-3-12-10-28-29(17(12)9-14)20-15(22)7-13(8-16(20)23)21(24,25)26/h3-4,7-10H,2,5-6,11H2,1H3,(H,27,30).
What are the key properties of ethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate?
ethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate has a molecular weight of 504.29 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxypropanoylamino]acetate is sourced from PubChem (CID 67584439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).