diethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate

C18H22N2O5 — CID 2727572

IUPACdiethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2c(c1)CCN2C(C)=O)C(=O)OCC
InChIInChI=1S/C18H22N2O5/c1-4-24-17(22)15(18(23)25-5-2)11-19-14-6-7-16-13(10-14)8-9-20(16)12(3)21/h6-7,10-11,19H,4-5,8-9H2,1-3H3
InChIKeyJYRYPEKYDYPYAZ-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.02
Rot. Bonds6

About diethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate

diethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate (PubChem CID 2727572) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is diethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate
PubChem CID2727572
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namediethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2c(c1)CCN2C(C)=O)C(=O)OCC
InChIInChI=1S/C18H22N2O5/c1-4-24-17(22)15(18(23)25-5-2)11-19-14-6-7-16-13(10-14)8-9-20(16)12(3)21/h6-7,10-11,19H,4-5,8-9H2,1-3H3
InChIKeyJYRYPEKYDYPYAZ-UHFFFAOYSA-N
XLogP2.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate (CID 2727572) is diethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc2c(c1)CCN2C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate?
The InChIKey is JYRYPEKYDYPYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-24-17(22)15(18(23)25-5-2)11-19-14-6-7-16-13(10-14)8-9-20(16)12(3)21/h6-7,10-11,19H,4-5,8-9H2,1-3H3.
What are the key properties of diethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate?
diethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate has a molecular weight of 346.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 2727572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).