3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one

C14H13NO2 — CID 162398841

IUPAC3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC=C)c2ccccc21
InChIInChI=1S/C14H13NO2/c1-3-9-14(17)11-7-5-6-8-12(11)15(10-4-2)13(14)16/h2-3,5-8,17H,1,9-10H2
InChIKeyNKGJUBLZSMMEKS-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.43
Rot. Bonds3

About 3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one

3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one (PubChem CID 162398841) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one
PubChem CID162398841
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC=C)c2ccccc21
InChIInChI=1S/C14H13NO2/c1-3-9-14(17)11-7-5-6-8-12(11)15(10-4-2)13(14)16/h2-3,5-8,17H,1,9-10H2
InChIKeyNKGJUBLZSMMEKS-UHFFFAOYSA-N
XLogP1.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-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-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2938960
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
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 796057
(3R)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 24862080
3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 2898172
(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2224257
3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)-1-prop-2-ynylindol-2-one
CID 2916006
(3R)-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)-1-prop-2-ynylindol-2-one
CID 1321563
(3R)-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2190211
(3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 726675
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 806539

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one?
The IUPAC name of 3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one (CID 162398841) is 3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one.
What is the SMILES notation for 3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one?
The canonical SMILES for 3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one is C#CCN1C(=O)C(O)(CC=C)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one?
The InChIKey is NKGJUBLZSMMEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-3-9-14(17)11-7-5-6-8-12(11)15(10-4-2)13(14)16/h2-3,5-8,17H,1,9-10H2.
What are the key properties of 3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one?
3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one has a molecular weight of 227.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-prop-2-enyl-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 162398841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).