3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one

C23H24ClNO3 — CID 17077612

IUPAC3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)C(O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H24ClNO3/c1-5-12-25-19-11-10-17(24)13-18(19)23(28,21(25)27)14-20(26)15-6-8-16(9-7-15)22(2,3)4/h5-11,13,28H,1,12,14H2,2-4H3
InChIKeyFTXMDMCDYHFLOJ-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.63
Rot. Bonds5

About 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one

3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one (PubChem CID 17077612) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one
PubChem CID17077612
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)C(O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H24ClNO3/c1-5-12-25-19-11-10-17(24)13-18(19)23(28,21(25)27)14-20(26)15-6-8-16(9-7-15)22(2,3)4/h5-11,13,28H,1,12,14H2,2-4H3
InChIKeyFTXMDMCDYHFLOJ-UHFFFAOYSA-N
XLogP4.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-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

5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 4905991
5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one
CID 4905731
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
5-chloro-1-ethyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2993004
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2925747
(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
CID 1075401
(3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one
CID 2057215
(3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1255540
(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
(3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 41290451
3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 3150787
5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
CID 3569281

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one?
The IUPAC name of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one (CID 17077612) is 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one.
What is the SMILES notation for 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one?
The canonical SMILES for 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one is C=CCN1C(=O)C(O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one?
The InChIKey is FTXMDMCDYHFLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-5-12-25-19-11-10-17(24)13-18(19)23(28,21(25)27)14-20(26)15-6-8-16(9-7-15)22(2,3)4/h5-11,13,28H,1,12,14H2,2-4H3.
What are the key properties of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one?
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one has a molecular weight of 397.90 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-prop-2-enylindol-2-one is sourced from PubChem (CID 17077612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).