(3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one

C17H15NO4 — CID 703155

IUPAC(3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
SMILESCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccco2)c2ccccc21
InChIInChI=1S/C17H15NO4/c1-18-15-7-3-2-6-14(15)17(21,16(18)20)11-12(19)8-9-13-5-4-10-22-13/h2-10,21H,11H2,1H3/b9-8+/t17-/m1/s1
InChIKeyZGLLCPWPHJGYBT-KBOKABMXSA-N
MW297.31 g/mol
LogP2.12
Rot. Bonds4

About (3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one

(3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one (PubChem CID 703155) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one.

Molecular Properties

Compound Name(3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
PubChem CID703155
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
SMILESCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccco2)c2ccccc21
InChIInChI=1S/C17H15NO4/c1-18-15-7-3-2-6-14(15)17(21,16(18)20)11-12(19)8-9-13-5-4-10-22-13/h2-10,21H,11H2,1H3/b9-8+/t17-/m1/s1
InChIKeyZGLLCPWPHJGYBT-KBOKABMXSA-N
XLogP2.12
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.12
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 (3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one?
The IUPAC name of (3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one (CID 703155) is (3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one.
What is the SMILES notation for (3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one?
The canonical SMILES for (3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one is CN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccco2)c2ccccc21.
What is the InChIKey of (3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one?
The InChIKey is ZGLLCPWPHJGYBT-KBOKABMXSA-N. The full InChI is InChI=1S/C17H15NO4/c1-18-15-7-3-2-6-14(15)17(21,16(18)20)11-12(19)8-9-13-5-4-10-22-13/h2-10,21H,11H2,1H3/b9-8+/t17-/m1/s1.
What are the key properties of (3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one?
(3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one has a molecular weight of 297.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one is sourced from PubChem (CID 703155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).