3-(4-bromo-1H-indol-3-yl)propanoic acid

C11H10BrNO2 — CID 28806342

IUPAC3-(4-bromo-1H-indol-3-yl)propanoic acid
SMILESO=C(O)CCc1c[nH]c2cccc(Br)c12
InChIInChI=1S/C11H10BrNO2/c12-8-2-1-3-9-11(8)7(6-13-9)4-5-10(14)15/h1-3,6,13H,4-5H2,(H,14,15)
InChIKeyCCRKZUDGKQHUAA-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.95
Rot. Bonds3

About 3-(4-bromo-1H-indol-3-yl)propanoic acid

3-(4-bromo-1H-indol-3-yl)propanoic acid (PubChem CID 28806342) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 3-(4-bromo-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-1H-indol-3-yl)propanoic acid
PubChem CID28806342
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name3-(4-bromo-1H-indol-3-yl)propanoic acid
SMILESO=C(O)CCc1c[nH]c2cccc(Br)c12
InChIInChI=1S/C11H10BrNO2/c12-8-2-1-3-9-11(8)7(6-13-9)4-5-10(14)15/h1-3,6,13H,4-5H2,(H,14,15)
InChIKeyCCRKZUDGKQHUAA-UHFFFAOYSA-N
XLogP2.95
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-bromo-1H-indol-3-yl)acetaldehyde
CID 117194859
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2-(4-bromo-1H-indol-3-yl)acetonitrile
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2-bromo-1-(4-bromo-1H-indol-3-yl)ethanone
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3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid
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3-(3-bromo-1H-indol-4-yl)propan-1-ol
CID 117388096
4-bromo-3-[3-(4-bromo-1H-indol-3-yl)-2-nitropropyl]-1H-indole
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3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid
CID 142339154
4-bromo-3-(1H-indol-2-ylmethyl)-1H-indole
CID 134502321
3-(5-fluoro-1H-indol-3-yl)propanoic acid
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3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
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3-(5-methylsulfonyl-1H-indol-3-yl)propanoic acid
CID 83984871

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(4-bromo-1H-indol-3-yl)propanoic acid (CID 28806342) is 3-(4-bromo-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-bromo-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(4-bromo-1H-indol-3-yl)propanoic acid is O=C(O)CCc1c[nH]c2cccc(Br)c12.
What is the InChIKey of 3-(4-bromo-1H-indol-3-yl)propanoic acid?
The InChIKey is CCRKZUDGKQHUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c12-8-2-1-3-9-11(8)7(6-13-9)4-5-10(14)15/h1-3,6,13H,4-5H2,(H,14,15).
What are the key properties of 3-(4-bromo-1H-indol-3-yl)propanoic acid?
3-(4-bromo-1H-indol-3-yl)propanoic acid has a molecular weight of 268.11 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 28806342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).