3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one

C19H16ClNO3 — CID 2925037

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)C(O)(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C19H16ClNO3/c1-2-11-21-16-6-4-3-5-15(16)19(24,18(21)23)12-17(22)13-7-9-14(20)10-8-13/h2-10,24H,1,11-12H2
InChIKeyJJFITTKCFGEHJI-UHFFFAOYSA-N
MW341.79 g/mol
LogP3.33
Rot. Bonds5

About 3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one

3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one (PubChem CID 2925037) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
PubChem CID2925037
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)C(O)(CC(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C19H16ClNO3/c1-2-11-21-16-6-4-3-5-15(16)19(24,18(21)23)12-17(22)13-7-9-14(20)10-8-13/h2-10,24H,1,11-12H2
InChIKeyJJFITTKCFGEHJI-UHFFFAOYSA-N
XLogP3.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one (CID 2925037) is 3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one is C=CCN1C(=O)C(O)(CC(=O)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one?
The InChIKey is JJFITTKCFGEHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-2-11-21-16-6-4-3-5-15(16)19(24,18(21)23)12-17(22)13-7-9-14(20)10-8-13/h2-10,24H,1,11-12H2.
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one?
3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one has a molecular weight of 341.79 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one is sourced from PubChem (CID 2925037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).