methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate

C17H15ClN2O2 — CID 140901178

IUPACmethyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)n1ncc2ccc(Cl)cc21
InChIInChI=1S/C17H15ClN2O2/c1-22-17(21)16(9-12-5-3-2-4-6-12)20-15-10-14(18)8-7-13(15)11-19-20/h2-8,10-11,16H,9H2,1H3
InChIKeyFWLNNVVQNLOOAG-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.65
Rot. Bonds4

About methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate

methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate (PubChem CID 140901178) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate
PubChem CID140901178
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Namemethyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)n1ncc2ccc(Cl)cc21
InChIInChI=1S/C17H15ClN2O2/c1-22-17(21)16(9-12-5-3-2-4-6-12)20-15-10-14(18)8-7-13(15)11-19-20/h2-8,10-11,16H,9H2,1H3
InChIKeyFWLNNVVQNLOOAG-UHFFFAOYSA-N
XLogP3.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate?
The IUPAC name of methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate (CID 140901178) is methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)n1ncc2ccc(Cl)cc21.
What is the InChIKey of methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate?
The InChIKey is FWLNNVVQNLOOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-22-17(21)16(9-12-5-3-2-4-6-12)20-15-10-14(18)8-7-13(15)11-19-20/h2-8,10-11,16H,9H2,1H3.
What are the key properties of methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate?
methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate has a molecular weight of 314.77 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloroindazol-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 140901178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).