3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one

C24H28INO2 — CID 57103720

IUPAC3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
SMILESCOc1c(C(C)(C)C)cc(C=C2C(=O)Nc3ccc(I)cc32)cc1C(C)(C)C
InChIInChI=1S/C24H28INO2/c1-23(2,3)18-11-14(12-19(21(18)28-7)24(4,5)6)10-17-16-13-15(25)8-9-20(16)26-22(17)27/h8-13H,1-7H3,(H,26,27)
InChIKeyIYRAEUVCVPDFGM-UHFFFAOYSA-N
MW489.40 g/mol
LogP6.39
Rot. Bonds2

About 3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one

3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one (PubChem CID 57103720) has the molecular formula C24H28INO2 and a molecular weight of 489.40 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
PubChem CID57103720
Molecular FormulaC24H28INO2
Molecular Weight489.40 g/mol
Exact Mass489.12
IUPAC Name3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
SMILESCOc1c(C(C)(C)C)cc(C=C2C(=O)Nc3ccc(I)cc32)cc1C(C)(C)C
InChIInChI=1S/C24H28INO2/c1-23(2,3)18-11-14(12-19(21(18)28-7)24(4,5)6)10-17-16-13-15(25)8-9-20(16)26-22(17)27/h8-13H,1-7H3,(H,26,27)
InChIKeyIYRAEUVCVPDFGM-UHFFFAOYSA-N
XLogP6.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 57066860
3-[(3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57236339
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049
3-[(4-chlorophenyl)methylidene]-5-iodo-1H-indol-2-one
CID 56989643
5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one
CID 57038442
[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenyl] ethaneperoxoate
CID 175429105
3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 4115418
5-fluoro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 3450009
3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57187568
(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6075235
4-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2,2-dimethylbutanoic acid
CID 70242307
2-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]cyclopent-4-ene-1,3-dione
CID 11174789

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one?
The IUPAC name of 3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one (CID 57103720) is 3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one is COc1c(C(C)(C)C)cc(C=C2C(=O)Nc3ccc(I)cc32)cc1C(C)(C)C.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one?
The InChIKey is IYRAEUVCVPDFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28INO2/c1-23(2,3)18-11-14(12-19(21(18)28-7)24(4,5)6)10-17-16-13-15(25)8-9-20(16)26-22(17)27/h8-13H,1-7H3,(H,26,27).
What are the key properties of 3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one?
3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one has a molecular weight of 489.40 g/mol, XLogP of 6.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one is sourced from PubChem (CID 57103720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).