4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid

C21H18Br2INO4 — CID 70242307

IUPAC4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCOc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc32)cc1Br)C(=O)O
InChIInChI=1S/C21H18Br2INO4/c1-21(2,20(27)28)5-6-29-18-15(22)8-11(9-16(18)23)7-14-13-10-12(24)3-4-17(13)25-19(14)26/h3-4,7-10H,5-6H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyCSUQCMHQCCWXON-UHFFFAOYSA-N
MW635.09 g/mol
LogP6.19
Rot. Bonds6

About 4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid

4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid (PubChem CID 70242307) has the molecular formula C21H18Br2INO4 and a molecular weight of 635.09 g/mol. Its IUPAC name is 4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid
PubChem CID70242307
Molecular FormulaC21H18Br2INO4
Molecular Weight635.09 g/mol
Exact Mass632.86
IUPAC Name4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCOc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc32)cc1Br)C(=O)O
InChIInChI=1S/C21H18Br2INO4/c1-21(2,20(27)28)5-6-29-18-15(22)8-11(9-16(18)23)7-14-13-10-12(24)3-4-17(13)25-19(14)26/h3-4,7-10H,5-6H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyCSUQCMHQCCWXON-UHFFFAOYSA-N
XLogP6.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.09
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate
CID 175429105
3-[(3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57236339
3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 4115418
3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57103720
3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57187568
CID 177342268
CID 177342268
3-[(4-chlorophenyl)methylidene]-5-iodo-1H-indol-2-one
CID 56989643
5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 57066860
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
(3Z)-3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126126515
methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate
CID 6710360
5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one
CID 57038442

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid (CID 70242307) is 4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid is CC(C)(CCOc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc32)cc1Br)C(=O)O.
What is the InChIKey of 4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid?
The InChIKey is CSUQCMHQCCWXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2INO4/c1-21(2,20(27)28)5-6-29-18-15(22)8-11(9-16(18)23)7-14-13-10-12(24)3-4-17(13)25-19(14)26/h3-4,7-10H,5-6H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid?
4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid has a molecular weight of 635.09 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 70242307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).