2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid

C13H16BrNO2 — CID 117201245

IUPAC2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid
SMILESCCN1c2ccc(Br)cc2CC1C(C)C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-3-15-11-5-4-10(14)6-9(11)7-12(15)8(2)13(16)17/h4-6,8,12H,3,7H2,1-2H3,(H,16,17)
InChIKeyOPEUGGSXCTUCRV-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.92
Rot. Bonds3

About 2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid

2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid (PubChem CID 117201245) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid
PubChem CID117201245
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid
SMILESCCN1c2ccc(Br)cc2CC1C(C)C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-3-15-11-5-4-10(14)6-9(11)7-12(15)8(2)13(16)17/h4-6,8,12H,3,7H2,1-2H3,(H,16,17)
InChIKeyOPEUGGSXCTUCRV-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-ethyl-5-fluoro-2,3-dihydroindol-2-yl)propanoic acid
CID 117201234
1-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propan-2-amine
CID 117201212
1-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)-2-methylpropan-2-ol
CID 117201169
2-[1-(2-methylpropyl)-2,3-dihydroindol-2-yl]propanoic acid
CID 115106322
5-bromo-2-(difluoromethyl)-2,3-dihydroindole-1-carboxylic acid
CID 121365537
1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid
CID 22106730
methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate
CID 54545913
1-(5-bromo-1-methyl-2,3-dihydroindol-2-yl)propan-2-ol
CID 117201059
2-(6-bromo-3-oxo-1,2-dihydroinden-2-yl)propanoic acid
CID 70541252
2-(1-ethyl-5-hydroxy-2,3-dihydroindol-2-yl)acetic acid
CID 117201541
(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
CID 104875531
2-(1-methyl-2,3-dihydroindol-2-yl)propanoic acid
CID 83860831

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid?
The IUPAC name of 2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid (CID 117201245) is 2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid.
What is the SMILES notation for 2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid?
The canonical SMILES for 2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid is CCN1c2ccc(Br)cc2CC1C(C)C(=O)O.
What is the InChIKey of 2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid?
The InChIKey is OPEUGGSXCTUCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-3-15-11-5-4-10(14)6-9(11)7-12(15)8(2)13(16)17/h4-6,8,12H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid?
2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid has a molecular weight of 298.18 g/mol, XLogP of 2.92, 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-ethyl-2,3-dihydroindol-2-yl)propanoic acid is sourced from PubChem (CID 117201245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).