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

C19H18BrNO — CID 57082735

IUPAC5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
SMILESCc1c(Br)ccc2c1C(=Cc1ccc(C(C)C)cc1)C(=O)N2
InChIInChI=1S/C19H18BrNO/c1-11(2)14-6-4-13(5-7-14)10-15-18-12(3)16(20)8-9-17(18)21-19(15)22/h4-11H,1-3H3,(H,21,22)
InChIKeyQCXAZYJSMKUPJH-UHFFFAOYSA-N
MW356.26 g/mol
LogP5.37
Rot. Bonds2

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

5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one (PubChem CID 57082735) has the molecular formula C19H18BrNO and a molecular weight of 356.26 g/mol. Its IUPAC name is 5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
PubChem CID57082735
Molecular FormulaC19H18BrNO
Molecular Weight356.26 g/mol
Exact Mass355.06
IUPAC Name5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
SMILESCc1c(Br)ccc2c1C(=Cc1ccc(C(C)C)cc1)C(=O)N2
InChIInChI=1S/C19H18BrNO/c1-11(2)14-6-4-13(5-7-14)10-15-18-12(3)16(20)8-9-17(18)21-19(15)22/h4-11H,1-3H3,(H,21,22)
InChIKeyQCXAZYJSMKUPJH-UHFFFAOYSA-N
XLogP5.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.26
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one (CID 57082735) is 5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one is Cc1c(Br)ccc2c1C(=Cc1ccc(C(C)C)cc1)C(=O)N2.
What is the InChIKey of 5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is QCXAZYJSMKUPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO/c1-11(2)14-6-4-13(5-7-14)10-15-18-12(3)16(20)8-9-17(18)21-19(15)22/h4-11H,1-3H3,(H,21,22).
What are the key properties of 5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one?
5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 356.26 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57082735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).