5-(4-bromobutoxy)indol-2-one

C12H12BrNO2 — CID 141205025

IUPAC5-(4-bromobutoxy)indol-2-one
SMILESO=C1C=c2cc(OCCCCBr)ccc2=N1
InChIInChI=1S/C12H12BrNO2/c13-5-1-2-6-16-10-3-4-11-9(7-10)8-12(15)14-11/h3-4,7-8H,1-2,5-6H2
InChIKeyGWKKWKWCWVVGBH-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.18
Rot. Bonds5

About 5-(4-bromobutoxy)indol-2-one

5-(4-bromobutoxy)indol-2-one (PubChem CID 141205025) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 5-(4-bromobutoxy)indol-2-one.

Molecular Properties

Compound Name5-(4-bromobutoxy)indol-2-one
PubChem CID141205025
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name5-(4-bromobutoxy)indol-2-one
SMILESO=C1C=c2cc(OCCCCBr)ccc2=N1
InChIInChI=1S/C12H12BrNO2/c13-5-1-2-6-16-10-3-4-11-9(7-10)8-12(15)14-11/h3-4,7-8H,1-2,5-6H2
InChIKeyGWKKWKWCWVVGBH-UHFFFAOYSA-N
XLogP1.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobutoxy)indol-2-one?
The IUPAC name of 5-(4-bromobutoxy)indol-2-one (CID 141205025) is 5-(4-bromobutoxy)indol-2-one.
What is the SMILES notation for 5-(4-bromobutoxy)indol-2-one?
The canonical SMILES for 5-(4-bromobutoxy)indol-2-one is O=C1C=c2cc(OCCCCBr)ccc2=N1.
What is the InChIKey of 5-(4-bromobutoxy)indol-2-one?
The InChIKey is GWKKWKWCWVVGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c13-5-1-2-6-16-10-3-4-11-9(7-10)8-12(15)14-11/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 5-(4-bromobutoxy)indol-2-one?
5-(4-bromobutoxy)indol-2-one has a molecular weight of 282.14 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobutoxy)indol-2-one is sourced from PubChem (CID 141205025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).