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

C19H19BrN2O2 — CID 57268894

IUPAC5-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one
SMILESCOc1cc(N(C)C)ccc1C=C1C(=O)Nc2ccc(Br)c(C)c21
InChIInChI=1S/C19H19BrN2O2/c1-11-15(20)7-8-16-18(11)14(19(23)21-16)9-12-5-6-13(22(2)3)10-17(12)24-4/h5-10H,1-4H3,(H,21,23)
InChIKeyXJWGOBMINOOBEB-UHFFFAOYSA-N
MW387.28 g/mol
LogP4.32
Rot. Bonds3

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

5-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one (PubChem CID 57268894) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 5-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one
PubChem CID57268894
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name5-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one
SMILESCOc1cc(N(C)C)ccc1C=C1C(=O)Nc2ccc(Br)c(C)c21
InChIInChI=1S/C19H19BrN2O2/c1-11-15(20)7-8-16-18(11)14(19(23)21-16)9-12-5-6-13(22(2)3)10-17(12)24-4/h5-10H,1-4H3,(H,21,23)
InChIKeyXJWGOBMINOOBEB-UHFFFAOYSA-N
XLogP4.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.32
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-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one (CID 57268894) is 5-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one is COc1cc(N(C)C)ccc1C=C1C(=O)Nc2ccc(Br)c(C)c21.
What is the InChIKey of 5-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is XJWGOBMINOOBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c1-11-15(20)7-8-16-18(11)14(19(23)21-16)9-12-5-6-13(22(2)3)10-17(12)24-4/h5-10H,1-4H3,(H,21,23).
What are the key properties of 5-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one?
5-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 387.28 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57268894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).