ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate

C19H20BrClN2O4 — CID 171613096

IUPACethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate
SMILESCCOC(=O)COCC#Cc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C19H20BrClN2O4/c1-2-26-18(24)12-25-8-5-6-13-15(21)10-16-14(19(13)20)11-22-23(16)17-7-3-4-9-27-17/h10-11,17H,2-4,7-9,12H2,1H3
InChIKeyHNJXDGMZMQYHAR-UHFFFAOYSA-N
MW455.74 g/mol
LogP4.08
Rot. Bonds5

About ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate

ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate (PubChem CID 171613096) has the molecular formula C19H20BrClN2O4 and a molecular weight of 455.74 g/mol. Its IUPAC name is ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate
PubChem CID171613096
Molecular FormulaC19H20BrClN2O4
Molecular Weight455.74 g/mol
Exact Mass454.03
IUPAC Nameethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate
SMILESCCOC(=O)COCC#Cc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C19H20BrClN2O4/c1-2-26-18(24)12-25-8-5-6-13-15(21)10-16-14(19(13)20)11-22-23(16)17-7-3-4-9-27-17/h10-11,17H,2-4,7-9,12H2,1H3
InChIKeyHNJXDGMZMQYHAR-UHFFFAOYSA-N
XLogP4.08
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.74
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate?
The IUPAC name of ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate (CID 171613096) is ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate?
The canonical SMILES for ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate is CCOC(=O)COCC#Cc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br.
What is the InChIKey of ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate?
The InChIKey is HNJXDGMZMQYHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O4/c1-2-26-18(24)12-25-8-5-6-13-15(21)10-16-14(19(13)20)11-22-23(16)17-7-3-4-9-27-17/h10-11,17H,2-4,7-9,12H2,1H3.
What are the key properties of ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate?
ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate has a molecular weight of 455.74 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate is sourced from PubChem (CID 171613096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).