methyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate

C19H16N2O4 — CID 46889990

IUPACmethyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)/C(=C/C(N)=O)c3ccccc32)c1
InChIInChI=1S/C19H16N2O4/c1-25-19(24)13-6-4-5-12(9-13)11-21-16-8-3-2-7-14(16)15(18(21)23)10-17(20)22/h2-10H,11H2,1H3,(H2,20,22)/b15-10+
InChIKeyGNKNBXBGURAWRO-XNTDXEJSSA-N
MW336.35 g/mol
LogP1.89
Rot. Bonds4

About methyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate

methyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate (PubChem CID 46889990) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate
PubChem CID46889990
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namemethyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)/C(=C/C(N)=O)c3ccccc32)c1
InChIInChI=1S/C19H16N2O4/c1-25-19(24)13-6-4-5-12(9-13)11-21-16-8-3-2-7-14(16)15(18(21)23)10-17(20)22/h2-10H,11H2,1H3,(H2,20,22)/b15-10+
InChIKeyGNKNBXBGURAWRO-XNTDXEJSSA-N
XLogP1.89
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate (CID 46889990) is methyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2C(=O)/C(=C/C(N)=O)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate?
The InChIKey is GNKNBXBGURAWRO-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-25-19(24)13-6-4-5-12(9-13)11-21-16-8-3-2-7-14(16)15(18(21)23)10-17(20)22/h2-10H,11H2,1H3,(H2,20,22)/b15-10+.
What are the key properties of methyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate?
methyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate has a molecular weight of 336.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3E)-3-(2-amino-2-oxoethylidene)-2-oxoindol-1-yl]methyl]benzoate is sourced from PubChem (CID 46889990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).