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

C15H12BrNO2 — CID 57037010

IUPAC5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
SMILESCc1ccc(C=C2C(=O)Nc3ccc(Br)c(C)c32)o1
InChIInChI=1S/C15H12BrNO2/c1-8-3-4-10(19-8)7-11-14-9(2)12(16)5-6-13(14)17-15(11)18/h3-7H,1-2H3,(H,17,18)
InChIKeyPSIKEYKPZOIXKJ-UHFFFAOYSA-N
MW318.17 g/mol
LogP4.15
Rot. Bonds1

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

5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one (PubChem CID 57037010) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
PubChem CID57037010
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
SMILESCc1ccc(C=C2C(=O)Nc3ccc(Br)c(C)c32)o1
InChIInChI=1S/C15H12BrNO2/c1-8-3-4-10(19-8)7-11-14-9(2)12(16)5-6-13(14)17-15(11)18/h3-7H,1-2H3,(H,17,18)
InChIKeyPSIKEYKPZOIXKJ-UHFFFAOYSA-N
XLogP4.15
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one (CID 57037010) is 5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one is Cc1ccc(C=C2C(=O)Nc3ccc(Br)c(C)c32)o1.
What is the InChIKey of 5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is PSIKEYKPZOIXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c1-8-3-4-10(19-8)7-11-14-9(2)12(16)5-6-13(14)17-15(11)18/h3-7H,1-2H3,(H,17,18).
What are the key properties of 5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one?
5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 318.17 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57037010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).