2-(6-bromo-1-methylindol-2-yl)propanoic acid

C12H12BrNO2 — CID 117122840

IUPAC2-(6-bromo-1-methylindol-2-yl)propanoic acid
SMILESCC(C(=O)O)c1cc2ccc(Br)cc2n1C
InChIInChI=1S/C12H12BrNO2/c1-7(12(15)16)10-5-8-3-4-9(13)6-11(8)14(10)2/h3-7H,1-2H3,(H,15,16)
InChIKeyVQEWYDVFPCPMQY-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.13
Rot. Bonds2

About 2-(6-bromo-1-methylindol-2-yl)propanoic acid

2-(6-bromo-1-methylindol-2-yl)propanoic acid (PubChem CID 117122840) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-(6-bromo-1-methylindol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-bromo-1-methylindol-2-yl)propanoic acid
PubChem CID117122840
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name2-(6-bromo-1-methylindol-2-yl)propanoic acid
SMILESCC(C(=O)O)c1cc2ccc(Br)cc2n1C
InChIInChI=1S/C12H12BrNO2/c1-7(12(15)16)10-5-8-3-4-9(13)6-11(8)14(10)2/h3-7H,1-2H3,(H,15,16)
InChIKeyVQEWYDVFPCPMQY-UHFFFAOYSA-N
XLogP3.13
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-bromo-1-methylindol-2-yl)-N-methylethanamine
CID 84640411
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1-(6-bromo-1-methylindol-2-yl)propan-2-ol
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2-(6-bromo-1H-indol-2-yl)propanoic acid
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2-amino-2-(6-bromo-1-ethylindol-2-yl)acetic acid
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CID 67119220
2-(5-bromoindol-1-yl)propanoic acid
CID 60756311
2-(6-bromo-1-ethylindol-3-yl)propanoic acid
CID 117122253
3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid
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2-(6-fluoro-1-propan-2-ylindol-2-yl)propanoic acid
CID 117122852
2-(6-bromo-1-propan-2-ylindol-2-yl)propan-1-ol
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CID 71545113

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-methylindol-2-yl)propanoic acid?
The IUPAC name of 2-(6-bromo-1-methylindol-2-yl)propanoic acid (CID 117122840) is 2-(6-bromo-1-methylindol-2-yl)propanoic acid.
What is the SMILES notation for 2-(6-bromo-1-methylindol-2-yl)propanoic acid?
The canonical SMILES for 2-(6-bromo-1-methylindol-2-yl)propanoic acid is CC(C(=O)O)c1cc2ccc(Br)cc2n1C.
What is the InChIKey of 2-(6-bromo-1-methylindol-2-yl)propanoic acid?
The InChIKey is VQEWYDVFPCPMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-7(12(15)16)10-5-8-3-4-9(13)6-11(8)14(10)2/h3-7H,1-2H3,(H,15,16).
What are the key properties of 2-(6-bromo-1-methylindol-2-yl)propanoic acid?
2-(6-bromo-1-methylindol-2-yl)propanoic acid has a molecular weight of 282.14 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-methylindol-2-yl)propanoic acid is sourced from PubChem (CID 117122840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).