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

C21H17NO3 — CID 3677494

IUPAC3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC(=O)C=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H17NO3/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/h1,3-13,25H,14-15H2
InChIKeyNPVXMVYAWQSEKD-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.53
Rot. Bonds5

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

3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one (PubChem CID 3677494) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one
PubChem CID3677494
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC(=O)C=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H17NO3/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/h1,3-13,25H,14-15H2
InChIKeyNPVXMVYAWQSEKD-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
(3R)-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2190211
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one
CID 4209086
5-bromo-3-hydroxy-3-(2-oxo-6-phenylhexa-3,5-dienyl)-1-prop-2-ynylindol-2-one
CID 3366863
(3S)-3-hydroxy-1-[(2-methylphenyl)methyl]-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 2364476
2-[(3R)-3-hydroxy-2-oxo-3-[(3E,5Z)-2-oxo-6-phenylhexa-3,5-dienyl]indol-1-yl]acetamide
CID 92923619
3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one
CID 162398841
3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 2898172
(3R)-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)-1-prop-2-ynylindol-2-one
CID 1321563
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 806539
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
CID 27523916
3-hydroxy-1-methyl-3-(2-oxo-6-phenylhexa-3,5-dienyl)indol-2-one
CID 2914014

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one?
The IUPAC name of 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one (CID 3677494) is 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one.
What is the SMILES notation for 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one?
The canonical SMILES for 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one is C#CCN1C(=O)C(O)(CC(=O)C=Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one?
The InChIKey is NPVXMVYAWQSEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/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/h1,3-13,25H,14-15H2.
What are the key properties of 3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one?
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-prop-2-ynylindol-2-one has a molecular weight of 331.37 g/mol, XLogP of 2.53, 5 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-prop-2-ynylindol-2-one is sourced from PubChem (CID 3677494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).