[(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C18H19NO4 — CID 7248691

IUPAC[(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESC/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccco1)C2
InChIInChI=1S/C18H19NO4/c1-3-4-7-23-18(21)17-11(2)16-13(19-17)9-12(10-14(16)20)15-6-5-8-22-15/h3-6,8,12,19H,7,9-10H2,1-2H3/b4-3+/t12-/m1/s1
InChIKeyOGLZJGGVPOZKKC-AAOUONPWSA-N
MW313.35 g/mol
LogP3.56
Rot. Bonds4

About [(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

[(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 7248691) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name[(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID7248691
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESC/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccco1)C2
InChIInChI=1S/C18H19NO4/c1-3-4-7-23-18(21)17-11(2)16-13(19-17)9-12(10-14(16)20)15-6-5-8-22-15/h3-6,8,12,19H,7,9-10H2,1-2H3/b4-3+/t12-/m1/s1
InChIKeyOGLZJGGVPOZKKC-AAOUONPWSA-N
XLogP3.56
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of [(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 7248691) is [(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for [(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for [(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is C/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccco1)C2.
What is the InChIKey of [(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is OGLZJGGVPOZKKC-AAOUONPWSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-4-7-23-18(21)17-11(2)16-13(19-17)9-12(10-14(16)20)15-6-5-8-22-15/h3-6,8,12,19H,7,9-10H2,1-2H3/b4-3+/t12-/m1/s1.
What are the key properties of [(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
[(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] (6R)-6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 7248691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).