3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one

C21H19NO3 — CID 2914014

IUPAC3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
SMILESCN1C(=O)C(O)(CC(=O)C=CC=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H19NO3/c1-22-19-14-8-7-13-18(19)21(25,20(22)24)15-17(23)12-6-5-11-16-9-3-2-4-10-16/h2-14,25H,15H2,1H3
InChIKeyDHXLGCCCWUZASP-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.08
Rot. Bonds5

About 3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one

3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one (PubChem CID 2914014) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one.

Molecular Properties

Compound Name3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
PubChem CID2914014
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
SMILESCN1C(=O)C(O)(CC(=O)C=CC=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H19NO3/c1-22-19-14-8-7-13-18(19)21(25,20(22)24)15-17(23)12-6-5-11-16-9-3-2-4-10-16/h2-14,25H,15H2,1H3
InChIKeyDHXLGCCCWUZASP-UHFFFAOYSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
CID 27523916
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045541
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045540
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one
CID 4209086
1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
CID 3487364
(3R)-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
CID 703155
3-[4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
CID 2924778
(3R)-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
CID 41145256
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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one?
The IUPAC name of 3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one (CID 2914014) is 3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one.
What is the SMILES notation for 3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one?
The canonical SMILES for 3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one is CN1C(=O)C(O)(CC(=O)C=CC=Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one?
The InChIKey is DHXLGCCCWUZASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-22-19-14-8-7-13-18(19)21(25,20(22)24)15-17(23)12-6-5-11-16-9-3-2-4-10-16/h2-14,25H,15H2,1H3.
What are the key properties of 3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one?
3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one has a molecular weight of 333.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one is sourced from PubChem (CID 2914014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).