2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid

C14H16BrNO2 — CID 117121080

IUPAC2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid
SMILESCCn1cc(C(C)(C)C(=O)O)c2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO2/c1-4-16-8-11(14(2,3)13(17)18)10-7-9(15)5-6-12(10)16/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyMYHWPIOOJKBIME-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.79
Rot. Bonds3

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

2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid (PubChem CID 117121080) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid
PubChem CID117121080
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid
SMILESCCn1cc(C(C)(C)C(=O)O)c2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO2/c1-4-16-8-11(14(2,3)13(17)18)10-7-9(15)5-6-12(10)16/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyMYHWPIOOJKBIME-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropanoic acid
CID 117122340
1-(5-bromo-1-ethylindol-3-yl)propan-2-one
CID 117195591
2-(1-ethyl-7-hydroxyindol-3-yl)-2-methylpropanoic acid
CID 117197967
(5-bromo-1-ethylindol-3-yl)-(4-chlorophenyl)methanone
CID 15312697
2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
CID 117197367
5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole
CID 117175523
7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261
2-(6-bromo-1-ethylindol-3-yl)propanoic acid
CID 117122253
2-(6-bromo-1-methyl-2-oxoquinolin-3-yl)-2-methylpropanoic acid
CID 84646109
2-(4-bromo-2-chlorophenyl)-2-methylpropanoic acid
CID 83745261
3-(6-bromo-1-ethylindol-3-yl)propanoic acid
CID 117122264
1-ethyl-5-methylindole-3-carboxylic acid
CID 52911028

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid (CID 117121080) is 2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid is CCn1cc(C(C)(C)C(=O)O)c2cc(Br)ccc21.
What is the InChIKey of 2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid?
The InChIKey is MYHWPIOOJKBIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-4-16-8-11(14(2,3)13(17)18)10-7-9(15)5-6-12(10)16/h5-8H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid?
2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid has a molecular weight of 310.19 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117121080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).