6-bromo-3-hexylindol-2-one

C14H16BrNO — CID 70391533

IUPAC6-bromo-3-hexylindol-2-one
SMILESCCCCCCC1=c2ccc(Br)cc2=NC1=O
InChIInChI=1S/C14H16BrNO/c1-2-3-4-5-6-12-11-8-7-10(15)9-13(11)16-14(12)17/h7-9H,2-6H2,1H3
InChIKeyKPJHKNXWHJNYIU-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.73
Rot. Bonds5

About 6-bromo-3-hexylindol-2-one

6-bromo-3-hexylindol-2-one (PubChem CID 70391533) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 6-bromo-3-hexylindol-2-one.

Molecular Properties

Compound Name6-bromo-3-hexylindol-2-one
PubChem CID70391533
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name6-bromo-3-hexylindol-2-one
SMILESCCCCCCC1=c2ccc(Br)cc2=NC1=O
InChIInChI=1S/C14H16BrNO/c1-2-3-4-5-6-12-11-8-7-10(15)9-13(11)16-14(12)17/h7-9H,2-6H2,1H3
InChIKeyKPJHKNXWHJNYIU-UHFFFAOYSA-N
XLogP2.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-hexylindol-2-one?
The IUPAC name of 6-bromo-3-hexylindol-2-one (CID 70391533) is 6-bromo-3-hexylindol-2-one.
What is the SMILES notation for 6-bromo-3-hexylindol-2-one?
The canonical SMILES for 6-bromo-3-hexylindol-2-one is CCCCCCC1=c2ccc(Br)cc2=NC1=O.
What is the InChIKey of 6-bromo-3-hexylindol-2-one?
The InChIKey is KPJHKNXWHJNYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-2-3-4-5-6-12-11-8-7-10(15)9-13(11)16-14(12)17/h7-9H,2-6H2,1H3.
What are the key properties of 6-bromo-3-hexylindol-2-one?
6-bromo-3-hexylindol-2-one has a molecular weight of 294.19 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-hexylindol-2-one is sourced from PubChem (CID 70391533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).