6-bromo-1-but-3-enylindole

C12H12BrN — CID 116622027

IUPAC6-bromo-1-but-3-enylindole
SMILESC=CCCn1ccc2ccc(Br)cc21
InChIInChI=1S/C12H12BrN/c1-2-3-7-14-8-6-10-4-5-11(13)9-12(10)14/h2,4-6,8-9H,1,3,7H2
InChIKeyCWNWHJYVOVOZGQ-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.98
Rot. Bonds3

About 6-bromo-1-but-3-enylindole

6-bromo-1-but-3-enylindole (PubChem CID 116622027) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is 6-bromo-1-but-3-enylindole.

Molecular Properties

Compound Name6-bromo-1-but-3-enylindole
PubChem CID116622027
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name6-bromo-1-but-3-enylindole
SMILESC=CCCn1ccc2ccc(Br)cc21
InChIInChI=1S/C12H12BrN/c1-2-3-7-14-8-6-10-4-5-11(13)9-12(10)14/h2,4-6,8-9H,1,3,7H2
InChIKeyCWNWHJYVOVOZGQ-UHFFFAOYSA-N
XLogP3.98
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-but-3-enylindole?
The IUPAC name of 6-bromo-1-but-3-enylindole (CID 116622027) is 6-bromo-1-but-3-enylindole.
What is the SMILES notation for 6-bromo-1-but-3-enylindole?
The canonical SMILES for 6-bromo-1-but-3-enylindole is C=CCCn1ccc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-but-3-enylindole?
The InChIKey is CWNWHJYVOVOZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN/c1-2-3-7-14-8-6-10-4-5-11(13)9-12(10)14/h2,4-6,8-9H,1,3,7H2.
What are the key properties of 6-bromo-1-but-3-enylindole?
6-bromo-1-but-3-enylindole has a molecular weight of 250.14 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-but-3-enylindole is sourced from PubChem (CID 116622027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).