1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one

C25H22INO5 — CID 4316166

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
SMILESCOc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc(I)cc3)c3ccccc32)cc1OC
InChIInChI=1S/C25H22INO5/c1-31-22-12-7-16(13-23(22)32-2)15-27-20-6-4-3-5-19(20)25(30,24(27)29)14-21(28)17-8-10-18(26)11-9-17/h3-13,30H,14-15H2,1-2H3
InChIKeyJZKJOMWSXQIKJG-UHFFFAOYSA-N
MW543.36 g/mol
LogP4.32
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one

1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one (PubChem CID 4316166) has the molecular formula C25H22INO5 and a molecular weight of 543.36 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
PubChem CID4316166
Molecular FormulaC25H22INO5
Molecular Weight543.36 g/mol
Exact Mass543.05
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
SMILESCOc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc(I)cc3)c3ccccc32)cc1OC
InChIInChI=1S/C25H22INO5/c1-31-22-12-7-16(13-23(22)32-2)15-27-20-6-4-3-5-19(20)25(30,24(27)29)14-21(28)17-8-10-18(26)11-9-17/h3-13,30H,14-15H2,1-2H3
InChIKeyJZKJOMWSXQIKJG-UHFFFAOYSA-N
XLogP4.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.36
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2208142
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one
CID 41339158
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444539
1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 45259060
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 40873011
(3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 1322722
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909744
(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7281128
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one
CID 40823341
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2290553
(3R)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 40899465
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one (CID 4316166) is 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one is COc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc(I)cc3)c3ccccc32)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is JZKJOMWSXQIKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22INO5/c1-31-22-12-7-16(13-23(22)32-2)15-27-20-6-4-3-5-19(20)25(30,24(27)29)14-21(28)17-8-10-18(26)11-9-17/h3-13,30H,14-15H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one?
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 543.36 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 4316166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).