(3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one

C13H13NO4 — CID 177471424

IUPAC(3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one
SMILESCC(=O)/C=C(/O)C[C@]1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C13H13NO4/c1-8(15)6-9(16)7-13(18)10-4-2-3-5-11(10)14-12(13)17/h2-6,16,18H,7H2,1H3,(H,14,17)/b9-6+/t13-/m1/s1
InChIKeySAYQINYJMRUVGG-YSKGHYERSA-N
MW247.25 g/mol
LogP1.25
Rot. Bonds3

About (3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one

(3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one (PubChem CID 177471424) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one
PubChem CID177471424
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one
SMILESCC(=O)/C=C(/O)C[C@]1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C13H13NO4/c1-8(15)6-9(16)7-13(18)10-4-2-3-5-11(10)14-12(13)17/h2-6,16,18H,7H2,1H3,(H,14,17)/b9-6+/t13-/m1/s1
InChIKeySAYQINYJMRUVGG-YSKGHYERSA-N
XLogP1.25
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one
CID 2898049
3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1H-indol-2-one
CID 3838372
(3R)-3-benzyl-3-hydroxy-1H-indol-2-one
CID 139192718
(3R)-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 1425587
3-hydroxy-3-[(E)-2-oxohept-3-enyl]-1H-indol-2-one
CID 134155899
[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]urea
CID 30224379
N-[2-[2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenyl]acetamide
CID 95278271
(3S)-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1H-indol-2-one
CID 696392
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2255217
2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetonitrile
CID 11658413
3-butyl-3-hydroxy-1H-indol-2-one
CID 15744776
(3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2059550

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one?
The IUPAC name of (3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one (CID 177471424) is (3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one is CC(=O)/C=C(/O)C[C@]1(O)C(=O)Nc2ccccc21.
What is the InChIKey of (3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one?
The InChIKey is SAYQINYJMRUVGG-YSKGHYERSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(15)6-9(16)7-13(18)10-4-2-3-5-11(10)14-12(13)17/h2-6,16,18H,7H2,1H3,(H,14,17)/b9-6+/t13-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one?
(3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one has a molecular weight of 247.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one is sourced from PubChem (CID 177471424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).