1-(7-bromo-1-ethylindol-3-yl)propan-2-one

C13H14BrNO — CID 117197654

IUPAC1-(7-bromo-1-ethylindol-3-yl)propan-2-one
SMILESCCn1cc(CC(C)=O)c2cccc(Br)c21
InChIInChI=1S/C13H14BrNO/c1-3-15-8-10(7-9(2)16)11-5-4-6-12(14)13(11)15/h4-6,8H,3,7H2,1-2H3
InChIKeyBHRCAZFEUMEAOR-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.56
Rot. Bonds3

About 1-(7-bromo-1-ethylindol-3-yl)propan-2-one

1-(7-bromo-1-ethylindol-3-yl)propan-2-one (PubChem CID 117197654) has the molecular formula C13H14BrNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 1-(7-bromo-1-ethylindol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(7-bromo-1-ethylindol-3-yl)propan-2-one
PubChem CID117197654
Molecular FormulaC13H14BrNO
Molecular Weight280.17 g/mol
Exact Mass279.03
IUPAC Name1-(7-bromo-1-ethylindol-3-yl)propan-2-one
SMILESCCn1cc(CC(C)=O)c2cccc(Br)c21
InChIInChI=1S/C13H14BrNO/c1-3-15-8-10(7-9(2)16)11-5-4-6-12(14)13(11)15/h4-6,8H,3,7H2,1-2H3
InChIKeyBHRCAZFEUMEAOR-UHFFFAOYSA-N
XLogP3.56
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole
CID 117182373
7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole
CID 117182552
1-(5-bromo-1-ethylindol-3-yl)propan-2-one
CID 117195591
1-ethyl-3-(hydroxymethyl)indol-7-ol
CID 117182594
1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid
CID 117182666
ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate
CID 66738975
1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid
CID 117182667
(7-chloro-1-ethylindol-3-yl)methanol
CID 83522863
1-(3-bromo-2-methylphenyl)propan-2-one
CID 83709858
3-(7-chloro-1-ethylindol-3-yl)propanoic acid
CID 117197744
2,7-dibromo-1-ethyl-3-methylindole
CID 117127877
1-(1-ethylindol-7-yl)propan-2-one
CID 115106501

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-ethylindol-3-yl)propan-2-one?
The IUPAC name of 1-(7-bromo-1-ethylindol-3-yl)propan-2-one (CID 117197654) is 1-(7-bromo-1-ethylindol-3-yl)propan-2-one.
What is the SMILES notation for 1-(7-bromo-1-ethylindol-3-yl)propan-2-one?
The canonical SMILES for 1-(7-bromo-1-ethylindol-3-yl)propan-2-one is CCn1cc(CC(C)=O)c2cccc(Br)c21.
What is the InChIKey of 1-(7-bromo-1-ethylindol-3-yl)propan-2-one?
The InChIKey is BHRCAZFEUMEAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-3-15-8-10(7-9(2)16)11-5-4-6-12(14)13(11)15/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 1-(7-bromo-1-ethylindol-3-yl)propan-2-one?
1-(7-bromo-1-ethylindol-3-yl)propan-2-one has a molecular weight of 280.17 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-ethylindol-3-yl)propan-2-one is sourced from PubChem (CID 117197654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).