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

C21H18Cl2F3N3O4 — CID 19389551

IUPACethyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-2-(propanoylamino)acetate
SMILESCCOC(=O)C(NC(=O)CC)Oc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1
InChIInChI=1S/C21H18Cl2F3N3O4/c1-3-17(30)28-19(20(31)32-4-2)33-13-6-5-11-10-27-29(16(11)9-13)18-14(22)7-12(8-15(18)23)21(24,25)26/h5-10,19H,3-4H2,1-2H3,(H,28,30)
InChIKeyREEIKLOWYQWPKC-UHFFFAOYSA-N
MW504.29 g/mol
LogP5.15
Rot. Bonds7

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

ethyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-2-(propanoylamino)acetate (PubChem CID 19389551) has the molecular formula C21H18Cl2F3N3O4 and a molecular weight of 504.29 g/mol. Its IUPAC name is ethyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-2-(propanoylamino)acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-2-(propanoylamino)acetate
PubChem CID19389551
Molecular FormulaC21H18Cl2F3N3O4
Molecular Weight504.29 g/mol
Exact Mass503.06
IUPAC Nameethyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-2-(propanoylamino)acetate
SMILESCCOC(=O)C(NC(=O)CC)Oc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1
InChIInChI=1S/C21H18Cl2F3N3O4/c1-3-17(30)28-19(20(31)32-4-2)33-13-6-5-11-10-27-29(16(11)9-13)18-14(22)7-12(8-15(18)23)21(24,25)26/h5-10,19H,3-4H2,1-2H3,(H,28,30)
InChIKeyREEIKLOWYQWPKC-UHFFFAOYSA-N
XLogP5.15
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.29
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-2-(propanoylamino)acetate?
The IUPAC name of ethyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-2-(propanoylamino)acetate (CID 19389551) is ethyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-2-(propanoylamino)acetate.
What is the SMILES notation for ethyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-2-(propanoylamino)acetate?
The canonical SMILES for ethyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-2-(propanoylamino)acetate is CCOC(=O)C(NC(=O)CC)Oc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1.
What is the InChIKey of ethyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-2-(propanoylamino)acetate?
The InChIKey is REEIKLOWYQWPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O4/c1-3-17(30)28-19(20(31)32-4-2)33-13-6-5-11-10-27-29(16(11)9-13)18-14(22)7-12(8-15(18)23)21(24,25)26/h5-10,19H,3-4H2,1-2H3,(H,28,30).
What are the key properties of ethyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-2-(propanoylamino)acetate?
ethyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-2-(propanoylamino)acetate has a molecular weight of 504.29 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-2-(propanoylamino)acetate is sourced from PubChem (CID 19389551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).