(3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one

C18H16INO3 — CID 1322722

IUPAC(3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
SMILESCCN1C(=O)[C@](O)(CC(=O)c2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C18H16INO3/c1-2-20-15-6-4-3-5-14(15)18(23,17(20)22)11-16(21)12-7-9-13(19)10-8-12/h3-10,23H,2,11H2,1H3/t18-/m0/s1
InChIKeyZUIHSLXQAULDNG-SFHVURJKSA-N
MW421.23 g/mol
LogP3.12
Rot. Bonds4

About (3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one

(3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one (PubChem CID 1322722) has the molecular formula C18H16INO3 and a molecular weight of 421.23 g/mol. Its IUPAC name is (3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
PubChem CID1322722
Molecular FormulaC18H16INO3
Molecular Weight421.23 g/mol
Exact Mass421.02
IUPAC Name(3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
SMILESCCN1C(=O)[C@](O)(CC(=O)c2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C18H16INO3/c1-2-20-15-6-4-3-5-14(15)18(23,17(20)22)11-16(21)12-7-9-13(19)10-8-12/h3-10,23H,2,11H2,1H3/t18-/m0/s1
InChIKeyZUIHSLXQAULDNG-SFHVURJKSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-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

(3R)-1-ethyl-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 1162510
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330472
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330473
ethyl 2-[3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 2930270
1-ethyl-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 4271426
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 2914331
(3S)-1-ethyl-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 957775
1-ethyl-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]indol-2-one
CID 2908702
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 4316166
(3R)-1-ethyl-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one
CID 26414005
3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-prop-2-ynylindol-2-one
CID 2898172
(3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 1425708

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one (CID 1322722) is (3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one is CCN1C(=O)[C@](O)(CC(=O)c2ccc(I)cc2)c2ccccc21.
What is the InChIKey of (3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is ZUIHSLXQAULDNG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16INO3/c1-2-20-15-6-4-3-5-14(15)18(23,17(20)22)11-16(21)12-7-9-13(19)10-8-12/h3-10,23H,2,11H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
(3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 421.23 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 1322722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).