ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate

C18H18N2O3 — CID 134085790

IUPACethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)n1[nH]c2ccccc2c1=O
InChIInChI=1S/C18H18N2O3/c1-2-23-18(22)16(12-13-8-4-3-5-9-13)20-17(21)14-10-6-7-11-15(14)19-20/h3-11,16,19H,2,12H2,1H3
InChIKeyWNYDPCZCDDPIPP-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.68
Rot. Bonds5

About ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate

ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate (PubChem CID 134085790) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate
PubChem CID134085790
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Nameethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)n1[nH]c2ccccc2c1=O
InChIInChI=1S/C18H18N2O3/c1-2-23-18(22)16(12-13-8-4-3-5-9-13)20-17(21)14-10-6-7-11-15(14)19-20/h3-11,16,19H,2,12H2,1H3
InChIKeyWNYDPCZCDDPIPP-UHFFFAOYSA-N
XLogP2.68
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
CID 174946151
tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate
CID 102000912
2-(1-hydroxypropan-2-yl)-1H-indazol-3-one
CID 90945721
ethyl 2-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
CID 139636721
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate
CID 135710932
ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate
CID 101253204
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate
CID 11186012
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate?
The IUPAC name of ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate (CID 134085790) is ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)n1[nH]c2ccccc2c1=O.
What is the InChIKey of ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate?
The InChIKey is WNYDPCZCDDPIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-23-18(22)16(12-13-8-4-3-5-9-13)20-17(21)14-10-6-7-11-15(14)19-20/h3-11,16,19H,2,12H2,1H3.
What are the key properties of ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate?
ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate has a molecular weight of 310.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 134085790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).