ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate

C23H25BrN2O4 — CID 170559626

IUPACethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C2CCCOC2)c2ccc(Br)cc12
InChIInChI=1S/C23H25BrN2O4/c1-2-29-23(27)12-16-6-3-4-8-22(16)30-15-20-19-13-17(24)9-10-21(19)26(25-20)18-7-5-11-28-14-18/h3-4,6,8-10,13,18H,2,5,7,11-12,14-15H2,1H3
InChIKeyUVCNRBXJCXVMDI-UHFFFAOYSA-N
MW473.37 g/mol
LogP4.83
Rot. Bonds7

About ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate (PubChem CID 170559626) has the molecular formula C23H25BrN2O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate
PubChem CID170559626
Molecular FormulaC23H25BrN2O4
Molecular Weight473.37 g/mol
Exact Mass472.10
IUPAC Nameethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1nn(C2CCCOC2)c2ccc(Br)cc12
InChIInChI=1S/C23H25BrN2O4/c1-2-29-23(27)12-16-6-3-4-8-22(16)30-15-20-19-13-17(24)9-10-21(19)26(25-20)18-7-5-11-28-14-18/h3-4,6,8-10,13,18H,2,5,7,11-12,14-15H2,1H3
InChIKeyUVCNRBXJCXVMDI-UHFFFAOYSA-N
XLogP4.83
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate (CID 170559626) is ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C2CCCOC2)c2ccc(Br)cc12.
What is the InChIKey of ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate?
The InChIKey is UVCNRBXJCXVMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O4/c1-2-29-23(27)12-16-6-3-4-8-22(16)30-15-20-19-13-17(24)9-10-21(19)26(25-20)18-7-5-11-28-14-18/h3-4,6,8-10,13,18H,2,5,7,11-12,14-15H2,1H3.
What are the key properties of ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate has a molecular weight of 473.37 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-bromo-1-(oxan-3-yl)indazol-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).