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

C19H18Br2N2O2 — CID 57243938

IUPAC5,7-dibromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one
SMILESCOc1cc(N(C)C)ccc1C=C1C(=O)Nc2c(Br)cc(Br)c(C)c21
InChIInChI=1S/C19H18Br2N2O2/c1-10-14(20)9-15(21)18-17(10)13(19(24)22-18)7-11-5-6-12(23(2)3)8-16(11)25-4/h5-9H,1-4H3,(H,22,24)
InChIKeyOZHXNHXWYCHDSJ-UHFFFAOYSA-N
MW466.17 g/mol
LogP5.09
Rot. Bonds3

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

5,7-dibromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one (PubChem CID 57243938) has the molecular formula C19H18Br2N2O2 and a molecular weight of 466.17 g/mol. Its IUPAC name is 5,7-dibromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one
PubChem CID57243938
Molecular FormulaC19H18Br2N2O2
Molecular Weight466.17 g/mol
Exact Mass463.97
IUPAC Name5,7-dibromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one
SMILESCOc1cc(N(C)C)ccc1C=C1C(=O)Nc2c(Br)cc(Br)c(C)c21
InChIInChI=1S/C19H18Br2N2O2/c1-10-14(20)9-15(21)18-17(10)13(19(24)22-18)7-11-5-6-12(23(2)3)8-16(11)25-4/h5-9H,1-4H3,(H,22,24)
InChIKeyOZHXNHXWYCHDSJ-UHFFFAOYSA-N
XLogP5.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.17
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one (CID 57243938) is 5,7-dibromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one is COc1cc(N(C)C)ccc1C=C1C(=O)Nc2c(Br)cc(Br)c(C)c21.
What is the InChIKey of 5,7-dibromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is OZHXNHXWYCHDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2N2O2/c1-10-14(20)9-15(21)18-17(10)13(19(24)22-18)7-11-5-6-12(23(2)3)8-16(11)25-4/h5-9H,1-4H3,(H,22,24).
What are the key properties of 5,7-dibromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one?
5,7-dibromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 466.17 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57243938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).