5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one

C24H19ClINO3 — CID 3569281

IUPAC5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc(I)cc3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C24H19ClINO3/c1-15-2-4-16(5-3-15)14-27-21-11-8-18(25)12-20(21)24(30,23(27)29)13-22(28)17-6-9-19(26)10-7-17/h2-12,30H,13-14H2,1H3
InChIKeyWRLYTPFJWLXNMI-UHFFFAOYSA-N
MW531.78 g/mol
LogP5.26
Rot. Bonds5

About 5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one

5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one (PubChem CID 3569281) has the molecular formula C24H19ClINO3 and a molecular weight of 531.78 g/mol. Its IUPAC name is 5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
PubChem CID3569281
Molecular FormulaC24H19ClINO3
Molecular Weight531.78 g/mol
Exact Mass531.01
IUPAC Name5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc(I)cc3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C24H19ClINO3/c1-15-2-4-16(5-3-15)14-27-21-11-8-18(25)12-20(21)24(30,23(27)29)13-22(28)17-6-9-19(26)10-7-17/h2-12,30H,13-14H2,1H3
InChIKeyWRLYTPFJWLXNMI-UHFFFAOYSA-N
XLogP5.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
CID 92853040
(3R)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 40875468
(3R)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 7013982
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2925747
(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 7312891
5-chloro-1-ethyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2993004
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 45259055
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
(3R)-5-chloro-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 1259352
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 2950373
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077848
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one?
The IUPAC name of 5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one (CID 3569281) is 5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one.
What is the SMILES notation for 5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one?
The canonical SMILES for 5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one is Cc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc(I)cc3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one?
The InChIKey is WRLYTPFJWLXNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClINO3/c1-15-2-4-16(5-3-15)14-27-21-11-8-18(25)12-20(21)24(30,23(27)29)13-22(28)17-6-9-19(26)10-7-17/h2-12,30H,13-14H2,1H3.
What are the key properties of 5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one?
5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one has a molecular weight of 531.78 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 3569281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).