ethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate

C20H21BrN2O4 — CID 175634858

IUPACethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate
SMILESCCOC(=O)Cc1cccc(C)c1OCc1[nH]nc2c(OC)cc(Br)cc12
InChIInChI=1S/C20H21BrN2O4/c1-4-26-18(24)8-13-7-5-6-12(2)20(13)27-11-16-15-9-14(21)10-17(25-3)19(15)23-22-16/h5-7,9-10H,4,8,11H2,1-3H3,(H,22,23)
InChIKeyDCXRSRJUCLLIDT-UHFFFAOYSA-N
MW433.30 g/mol
LogP4.33
Rot. Bonds7

About ethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate

ethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate (PubChem CID 175634858) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is ethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate
PubChem CID175634858
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Nameethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate
SMILESCCOC(=O)Cc1cccc(C)c1OCc1[nH]nc2c(OC)cc(Br)cc12
InChIInChI=1S/C20H21BrN2O4/c1-4-26-18(24)8-13-7-5-6-12(2)20(13)27-11-16-15-9-14(21)10-17(25-3)19(15)23-22-16/h5-7,9-10H,4,8,11H2,1-3H3,(H,22,23)
InChIKeyDCXRSRJUCLLIDT-UHFFFAOYSA-N
XLogP4.33
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate (CID 175634858) is ethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate is CCOC(=O)Cc1cccc(C)c1OCc1[nH]nc2c(OC)cc(Br)cc12.
What is the InChIKey of ethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate?
The InChIKey is DCXRSRJUCLLIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-4-26-18(24)8-13-7-5-6-12(2)20(13)27-11-16-15-9-14(21)10-17(25-3)19(15)23-22-16/h5-7,9-10H,4,8,11H2,1-3H3,(H,22,23).
What are the key properties of ethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate?
ethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate has a molecular weight of 433.30 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(5-bromo-7-methoxy-2H-indazol-3-yl)methoxy]-3-methylphenyl]acetate is sourced from PubChem (CID 175634858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).