3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid

C12H12BrNO2 — CID 58572126

IUPAC3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
SMILESCC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C12H12BrNO2/c1-7(12(15)16)4-8-6-14-11-3-2-9(13)5-10(8)11/h2-3,5-7,14H,4H2,1H3,(H,15,16)
InChIKeyYHCVVXZXIHTRIT-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.19
Rot. Bonds3

About 3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid

3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid (PubChem CID 58572126) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
PubChem CID58572126
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
SMILESCC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C12H12BrNO2/c1-7(12(15)16)4-8-6-14-11-3-2-9(13)5-10(8)11/h2-3,5-7,14H,4H2,1H3,(H,15,16)
InChIKeyYHCVVXZXIHTRIT-UHFFFAOYSA-N
XLogP3.19
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid
CID 119257952
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119257938
3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane
CID 171065115
(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid
CID 175064494
3-(5-bromo-1H-indol-3-yl)-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 119257910
2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 68979143
(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propan-1-ol
CID 121221172
3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117120735
3-(5-bromo-1H-indol-3-yl)-2-(oxane-4-carbonylamino)propanoic acid
CID 119257943
N-[(5-bromo-1H-indol-3-yl)methyl]hydroxylamine
CID 82622001

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid (CID 58572126) is 3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid is CC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid?
The InChIKey is YHCVVXZXIHTRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-7(12(15)16)4-8-6-14-11-3-2-9(13)5-10(8)11/h2-3,5-7,14H,4H2,1H3,(H,15,16).
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid?
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid has a molecular weight of 282.14 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 58572126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).