3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one

C15H17NO3 — CID 134155899

IUPAC3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one
SMILESCCC/C=C/C(=O)CC1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C15H17NO3/c1-2-3-4-7-11(17)10-15(19)12-8-5-6-9-13(12)16-14(15)18/h4-9,19H,2-3,10H2,1H3,(H,16,18)/b7-4+
InChIKeyIBLVIFNGWWYFCM-QPJJXVBHSA-N
MW259.31 g/mol
LogP2.14
Rot. Bonds5

About 3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one

3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one (PubChem CID 134155899) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one
PubChem CID134155899
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one
SMILESCCC/C=C/C(=O)CC1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C15H17NO3/c1-2-3-4-7-11(17)10-15(19)12-8-5-6-9-13(12)16-14(15)18/h4-9,19H,2-3,10H2,1H3,(H,16,18)/b7-4+
InChIKeyIBLVIFNGWWYFCM-QPJJXVBHSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one?
The IUPAC name of 3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one (CID 134155899) is 3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one.
What is the SMILES notation for 3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one?
The canonical SMILES for 3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one is CCC/C=C/C(=O)CC1(O)C(=O)Nc2ccccc21.
What is the InChIKey of 3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one?
The InChIKey is IBLVIFNGWWYFCM-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-3-4-7-11(17)10-15(19)12-8-5-6-9-13(12)16-14(15)18/h4-9,19H,2-3,10H2,1H3,(H,16,18)/b7-4+.
What are the key properties of 3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one?
3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one has a molecular weight of 259.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one is sourced from PubChem (CID 134155899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).