1-(7-bromo-1H-indol-3-yl)butan-1-one

C12H12BrNO — CID 175665969

IUPAC1-(7-bromo-1H-indol-3-yl)butan-1-one
SMILESCCCC(=O)c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C12H12BrNO/c1-2-4-11(15)9-7-14-12-8(9)5-3-6-10(12)13/h3,5-7,14H,2,4H2,1H3
InChIKeyVVSLSYDYYABEBA-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.91
Rot. Bonds3

About 1-(7-bromo-1H-indol-3-yl)butan-1-one

1-(7-bromo-1H-indol-3-yl)butan-1-one (PubChem CID 175665969) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 1-(7-bromo-1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(7-bromo-1H-indol-3-yl)butan-1-one
PubChem CID175665969
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name1-(7-bromo-1H-indol-3-yl)butan-1-one
SMILESCCCC(=O)c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C12H12BrNO/c1-2-4-11(15)9-7-14-12-8(9)5-3-6-10(12)13/h3,5-7,14H,2,4H2,1H3
InChIKeyVVSLSYDYYABEBA-UHFFFAOYSA-N
XLogP3.91
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-(7-bromo-1H-indol-3-yl)butan-1-one (CID 175665969) is 1-(7-bromo-1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-(7-bromo-1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-(7-bromo-1H-indol-3-yl)butan-1-one is CCCC(=O)c1c[nH]c2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1H-indol-3-yl)butan-1-one?
The InChIKey is VVSLSYDYYABEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-2-4-11(15)9-7-14-12-8(9)5-3-6-10(12)13/h3,5-7,14H,2,4H2,1H3.
What are the key properties of 1-(7-bromo-1H-indol-3-yl)butan-1-one?
1-(7-bromo-1H-indol-3-yl)butan-1-one has a molecular weight of 266.14 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 175665969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).