3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one

C21H21NO3 — CID 4209086

IUPAC3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one
SMILESCCCN1C(=O)C(O)(CC(=O)C=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H21NO3/c1-2-14-22-19-11-7-6-10-18(19)21(25,20(22)24)15-17(23)13-12-16-8-4-3-5-9-16/h3-13,25H,2,14-15H2,1H3
InChIKeyXKXUSLXGMBSVQH-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.30
Rot. Bonds6

About 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one

3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one (PubChem CID 4209086) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one
PubChem CID4209086
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one
SMILESCCCN1C(=O)C(O)(CC(=O)C=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H21NO3/c1-2-14-22-19-11-7-6-10-18(19)21(25,20(22)24)15-17(23)13-12-16-8-4-3-5-9-16/h3-13,25H,2,14-15H2,1H3
InChIKeyXKXUSLXGMBSVQH-UHFFFAOYSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-[(Z)-2-oxo-4-phenylbut-3-enyl]-1-prop-2-ynylindol-2-one
CID 44784660
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one
CID 3677494
(3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 2364476
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one
CID 92953538
3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
CID 2914014
2-[(3R)-3-hydroxy-2-oxo-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-1-yl]acetamide
CID 92923619
(3R)-3-hydroxy-3-(2-oxo-3-phenylpropyl)-1-propylindol-2-one
CID 7280995
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
CID 27523916
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045540
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045541
(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875410

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one?
The IUPAC name of 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one (CID 4209086) is 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one.
What is the SMILES notation for 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one?
The canonical SMILES for 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one is CCCN1C(=O)C(O)(CC(=O)C=Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one?
The InChIKey is XKXUSLXGMBSVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-14-22-19-11-7-6-10-18(19)21(25,20(22)24)15-17(23)13-12-16-8-4-3-5-9-16/h3-13,25H,2,14-15H2,1H3.
What are the key properties of 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one?
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one has a molecular weight of 335.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one is sourced from PubChem (CID 4209086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).