2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid

C12H12BrNO2 — CID 82502243

IUPAC2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C12H12BrNO2/c1-12(2,11(15)16)8-6-14-10-7(8)4-3-5-9(10)13/h3-6,14H,1-2H3,(H,15,16)
InChIKeyAUMCVPXNIRYYTB-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.29
Rot. Bonds2

About 2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid

2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid (PubChem CID 82502243) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid
PubChem CID82502243
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C12H12BrNO2/c1-12(2,11(15)16)8-6-14-10-7(8)4-3-5-9(10)13/h3-6,14H,1-2H3,(H,15,16)
InChIKeyAUMCVPXNIRYYTB-UHFFFAOYSA-N
XLogP3.29
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

7-bromo-3-tert-butyl-1H-indole
CID 106985255
2-methyl-2-(7-propan-2-yl-1H-indol-3-yl)propanoic acid
CID 76847664
(7-bromo-1H-indol-3-yl) carbamate
CID 175391103
3-(2-fluoropropan-2-yl)-1H-indole-7-carboxylic acid
CID 84686528
1-(7-bromo-1H-indol-3-yl)butan-1-one
CID 175665969
1-(7-bromo-1H-indol-3-yl)-2-chloroethanone
CID 28806672
8-bromo-3-methyl-1H-quinolin-4-one;ethane
CID 144929790
8-bromo-4-oxo-1H-quinoline-3-carboxamide
CID 151043662
7-bromo-3-propan-2-yl-1H-indole
CID 106985591
2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid
CID 82278305
2-(1H-indol-4-yl)-2-methylpropanoic acid
CID 117119069
(2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid
CID 11336314

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid (CID 82502243) is 2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)c1c[nH]c2c(Br)cccc12.
What is the InChIKey of 2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid?
The InChIKey is AUMCVPXNIRYYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-12(2,11(15)16)8-6-14-10-7(8)4-3-5-9(10)13/h3-6,14H,1-2H3,(H,15,16).
What are the key properties of 2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid?
2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid has a molecular weight of 282.14 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 82502243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).