(3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one

C16H12BrNO4 — CID 1320119

IUPAC(3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one
SMILESO=C(/C=C/c1ccco1)C[C@]1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C16H12BrNO4/c17-10-3-6-14-13(8-10)16(21,15(20)18-14)9-11(19)4-5-12-2-1-7-22-12/h1-8,21H,9H2,(H,18,20)/b5-4+/t16-/m1/s1
InChIKeyZUEDAGBPQYPQOZ-DWTRPJMMSA-N
MW362.18 g/mol
LogP2.85
Rot. Bonds4

About (3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one

(3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one (PubChem CID 1320119) has the molecular formula C16H12BrNO4 and a molecular weight of 362.18 g/mol. Its IUPAC name is (3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one
PubChem CID1320119
Molecular FormulaC16H12BrNO4
Molecular Weight362.18 g/mol
Exact Mass360.99
IUPAC Name(3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one
SMILESO=C(/C=C/c1ccco1)C[C@]1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C16H12BrNO4/c17-10-3-6-14-13(8-10)16(21,15(20)18-14)9-11(19)4-5-12-2-1-7-22-12/h1-8,21H,9H2,(H,18,20)/b5-4+/t16-/m1/s1
InChIKeyZUEDAGBPQYPQOZ-DWTRPJMMSA-N
XLogP2.85
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 52.85
H-Bond Donors ≤ 52
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)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one?
The IUPAC name of (3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one (CID 1320119) is (3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one?
The canonical SMILES for (3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one is O=C(/C=C/c1ccco1)C[C@]1(O)C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of (3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one?
The InChIKey is ZUEDAGBPQYPQOZ-DWTRPJMMSA-N. The full InChI is InChI=1S/C16H12BrNO4/c17-10-3-6-14-13(8-10)16(21,15(20)18-14)9-11(19)4-5-12-2-1-7-22-12/h1-8,21H,9H2,(H,18,20)/b5-4+/t16-/m1/s1.
What are the key properties of (3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one?
(3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one has a molecular weight of 362.18 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 1320119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).