3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid

C14H16BrNO2 — CID 117195254

IUPAC3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid
SMILESCn1c(CC(C)(C)C(=O)O)cc2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO2/c1-14(2,13(17)18)8-11-7-9-6-10(15)4-5-12(9)16(11)3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyILZNGLXBMPEAOJ-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.59
Rot. Bonds3

About 3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid

3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117195254) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117195254
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid
SMILESCn1c(CC(C)(C)C(=O)O)cc2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO2/c1-14(2,13(17)18)8-11-7-9-6-10(15)4-5-12(9)16(11)3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyILZNGLXBMPEAOJ-UHFFFAOYSA-N
XLogP3.59
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid
CID 117121644
2-(6-bromo-1-methyl-2-oxoquinolin-3-yl)-2-methylpropanoic acid
CID 84646109
3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117194610
2-(5-bromo-1-methylindol-2-yl)-2-hydroxyacetic acid
CID 115072027
2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117194282
3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid
CID 117471072
3-(5-chloro-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid
CID 84640275
2-(aminomethyl)-1-methylindole-5-carboxylic acid
CID 83832423
1-(5-bromo-1-methylindol-2-yl)-3-phenylpropan-1-one
CID 155205410
3-(6-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoic acid
CID 79622347
3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117196091
3-(1,2-dimethyl-5-oxopyrazol-3-yl)-2,2-dimethylpropanoic acid
CID 83856730

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid (CID 117195254) is 3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid is Cn1c(CC(C)(C)C(=O)O)cc2cc(Br)ccc21.
What is the InChIKey of 3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is ILZNGLXBMPEAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-14(2,13(17)18)8-11-7-9-6-10(15)4-5-12(9)16(11)3/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid?
3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 310.19 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117195254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).