3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid

C13H16BrNO2 — CID 117198876

IUPAC3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid
SMILESCCN1c2cccc(Br)c2CC1CCC(=O)O
InChIInChI=1S/C13H16BrNO2/c1-2-15-9(6-7-13(16)17)8-10-11(14)4-3-5-12(10)15/h3-5,9H,2,6-8H2,1H3,(H,16,17)
InChIKeyQWUVTBNMEQMEHK-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.06
Rot. Bonds4

About 3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid

3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid (PubChem CID 117198876) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid
PubChem CID117198876
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid
SMILESCCN1c2cccc(Br)c2CC1CCC(=O)O
InChIInChI=1S/C13H16BrNO2/c1-2-15-9(6-7-13(16)17)8-10-11(14)4-3-5-12(10)15/h3-5,9H,2,6-8H2,1H3,(H,16,17)
InChIKeyQWUVTBNMEQMEHK-UHFFFAOYSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-ethyl-4-fluoro-2,3-dihydroindol-2-yl)acetic acid
CID 117198847
1-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)ethanol
CID 117198761
2-(1-ethyl-4-methoxy-2,3-dihydroindol-2-yl)acetic acid
CID 117199204
1-ethyl-2-(2-hydroxyethyl)-2,3-dihydroindol-4-ol
CID 117199118
1-(1-ethyl-4-hydroxy-2,3-dihydroindol-2-yl)propan-2-one
CID 117199127
3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid
CID 117198727
3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid
CID 117200717
2-(1-ethyl-2,3-dihydroindol-2-yl)acetic acid
CID 115106317
2-(4-bromo-1-propan-2-yl-2,3-dihydroindol-2-yl)ethanamine
CID 117198825
3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
CID 117198526
4-bromo-1-hydroxy-2,3-dihydroindole-2-carboxylic acid
CID 174655136
1-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)propan-2-ol
CID 117198613

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid?
The IUPAC name of 3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid (CID 117198876) is 3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid is CCN1c2cccc(Br)c2CC1CCC(=O)O.
What is the InChIKey of 3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid?
The InChIKey is QWUVTBNMEQMEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-2-15-9(6-7-13(16)17)8-10-11(14)4-3-5-12(10)15/h3-5,9H,2,6-8H2,1H3,(H,16,17).
What are the key properties of 3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid?
3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid is sourced from PubChem (CID 117198876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).