ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate

C23H19Br2N3O3 — CID 68523019

IUPACethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate
SMILESCCOC(=O)CNc1cc(Br)c(Oc2ccc3nn(-c4ccccc4)cc3c2)c(Br)c1
InChIInChI=1S/C23H19Br2N3O3/c1-2-30-22(29)13-26-16-11-19(24)23(20(25)12-16)31-18-8-9-21-15(10-18)14-28(27-21)17-6-4-3-5-7-17/h3-12,14,26H,2,13H2,1H3
InChIKeyHWWRXMUBSPAUNH-UHFFFAOYSA-N
MW545.23 g/mol
LogP6.32
Rot. Bonds7

About ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate

ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate (PubChem CID 68523019) has the molecular formula C23H19Br2N3O3 and a molecular weight of 545.23 g/mol. Its IUPAC name is ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate
PubChem CID68523019
Molecular FormulaC23H19Br2N3O3
Molecular Weight545.23 g/mol
Exact Mass542.98
IUPAC Nameethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate
SMILESCCOC(=O)CNc1cc(Br)c(Oc2ccc3nn(-c4ccccc4)cc3c2)c(Br)c1
InChIInChI=1S/C23H19Br2N3O3/c1-2-30-22(29)13-26-16-11-19(24)23(20(25)12-16)31-18-8-9-21-15(10-18)14-28(27-21)17-6-4-3-5-7-17/h3-12,14,26H,2,13H2,1H3
InChIKeyHWWRXMUBSPAUNH-UHFFFAOYSA-N
XLogP6.32
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.23
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate?
The IUPAC name of ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate (CID 68523019) is ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate.
What is the SMILES notation for ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate?
The canonical SMILES for ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate is CCOC(=O)CNc1cc(Br)c(Oc2ccc3nn(-c4ccccc4)cc3c2)c(Br)c1.
What is the InChIKey of ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate?
The InChIKey is HWWRXMUBSPAUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2N3O3/c1-2-30-22(29)13-26-16-11-19(24)23(20(25)12-16)31-18-8-9-21-15(10-18)14-28(27-21)17-6-4-3-5-7-17/h3-12,14,26H,2,13H2,1H3.
What are the key properties of ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate?
ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate has a molecular weight of 545.23 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-dibromo-4-(2-phenylindazol-5-yl)oxyanilino]acetate is sourced from PubChem (CID 68523019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).