(3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one

C15H14BrNO2 — CID 54610598

IUPAC(3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one
SMILESO=C1CCCCC/C1=C1\C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C15H14BrNO2/c16-9-6-7-12-11(8-9)14(15(19)17-12)10-4-2-1-3-5-13(10)18/h6-8H,1-5H2,(H,17,19)/b14-10+
InChIKeyVBLJYJQVBIWHTH-GXDHUFHOSA-N
MW320.19 g/mol
LogP3.69
Rot. Bonds

About (3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one

(3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one (PubChem CID 54610598) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is (3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one
PubChem CID54610598
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name(3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one
SMILESO=C1CCCCC/C1=C1\C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C15H14BrNO2/c16-9-6-7-12-11(8-9)14(15(19)17-12)10-4-2-1-3-5-13(10)18/h6-8H,1-5H2,(H,17,19)/b14-10+
InChIKeyVBLJYJQVBIWHTH-GXDHUFHOSA-N
XLogP3.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.69
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 (3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one?
The IUPAC name of (3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one (CID 54610598) is (3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one is O=C1CCCCC/C1=C1\C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of (3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one?
The InChIKey is VBLJYJQVBIWHTH-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H14BrNO2/c16-9-6-7-12-11(8-9)14(15(19)17-12)10-4-2-1-3-5-13(10)18/h6-8H,1-5H2,(H,17,19)/b14-10+.
What are the key properties of (3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one?
(3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one has a molecular weight of 320.19 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-bromo-3-(2-oxocycloheptylidene)-1H-indol-2-one is sourced from PubChem (CID 54610598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).