5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one

C21H21Br2NO2 — CID 70000459

IUPAC5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCOc1ccc(C=C2C(=O)Nc3c(Br)cc(Br)c(C)c32)cc1C(C)(C)C
InChIInChI=1S/C21H21Br2NO2/c1-11-15(22)10-16(23)19-18(11)13(20(25)24-19)8-12-6-7-17(26-5)14(9-12)21(2,3)4/h6-10H,1-5H3,(H,24,25)
InChIKeyFXDSRLCNFNEOMD-UHFFFAOYSA-N
MW479.21 g/mol
LogP6.32
Rot. Bonds2

About 5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one

5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one (PubChem CID 70000459) has the molecular formula C21H21Br2NO2 and a molecular weight of 479.21 g/mol. Its IUPAC name is 5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
PubChem CID70000459
Molecular FormulaC21H21Br2NO2
Molecular Weight479.21 g/mol
Exact Mass476.99
IUPAC Name5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCOc1ccc(C=C2C(=O)Nc3c(Br)cc(Br)c(C)c32)cc1C(C)(C)C
InChIInChI=1S/C21H21Br2NO2/c1-11-15(22)10-16(23)19-18(11)13(20(25)24-19)8-12-6-7-17(26-5)14(9-12)21(2,3)4/h6-10H,1-5H3,(H,24,25)
InChIKeyFXDSRLCNFNEOMD-UHFFFAOYSA-N
XLogP6.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.21
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,7-dibromo-3-[(3-tert-butyl-4-methoxy-5-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57121314
5,7-dibromo-3-[(3-bromophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57185404
5,7-dibromo-3-[(3-chlorophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57305680
5,7-dibromo-4-methyl-3-[(4-propoxyphenyl)methylidene]-1H-indol-2-one
CID 57207669
5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57021361
5,7-dibromo-4-methyl-3-[(3-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 57179639
5,7-dibromo-3-[(2-ethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57090983
5-bromo-3-[(3,5-dimethoxyphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 57254091
5,7-dibromo-3-(1H-imidazol-2-ylmethylidene)-4-methyl-1H-indol-2-one
CID 57307489
3-tert-butyl-4-methoxybenzaldehyde
CID 3774604
2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile
CID 57289725
5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
CID 57297089

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one (CID 70000459) is 5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one is COc1ccc(C=C2C(=O)Nc3c(Br)cc(Br)c(C)c32)cc1C(C)(C)C.
What is the InChIKey of 5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is FXDSRLCNFNEOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2NO2/c1-11-15(22)10-16(23)19-18(11)13(20(25)24-19)8-12-6-7-17(26-5)14(9-12)21(2,3)4/h6-10H,1-5H3,(H,24,25).
What are the key properties of 5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one?
5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 479.21 g/mol, XLogP of 6.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-[(3-tert-butyl-4-methoxyphenyl)methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 70000459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).