ethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate

C18H17BrN4O3 — CID 138756506

IUPACethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CNc2cc(Br)cc3[nH]ncc23)cc1
InChIInChI=1S/C18H17BrN4O3/c1-2-26-18(25)11-3-5-13(6-4-11)22-17(24)10-20-15-7-12(19)8-16-14(15)9-21-23-16/h3-9,20H,2,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyZWRYENFJNRXOKE-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.55
Rot. Bonds6

About ethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate

ethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate (PubChem CID 138756506) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is ethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate
PubChem CID138756506
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC Nameethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CNc2cc(Br)cc3[nH]ncc23)cc1
InChIInChI=1S/C18H17BrN4O3/c1-2-26-18(25)11-3-5-13(6-4-11)22-17(24)10-20-15-7-12(19)8-16-14(15)9-21-23-16/h3-9,20H,2,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyZWRYENFJNRXOKE-UHFFFAOYSA-N
XLogP3.55
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate (CID 138756506) is ethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CNc2cc(Br)cc3[nH]ncc23)cc1.
What is the InChIKey of ethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate?
The InChIKey is ZWRYENFJNRXOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c1-2-26-18(25)11-3-5-13(6-4-11)22-17(24)10-20-15-7-12(19)8-16-14(15)9-21-23-16/h3-9,20H,2,10H2,1H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate?
ethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate has a molecular weight of 417.26 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(6-bromo-1H-indazol-4-yl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 138756506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).