3-(6-bromo-1-ethylindol-3-yl)propanoic acid

C13H14BrNO2 — CID 117122264

IUPAC3-(6-bromo-1-ethylindol-3-yl)propanoic acid
SMILESCCn1cc(CCC(=O)O)c2ccc(Br)cc21
InChIInChI=1S/C13H14BrNO2/c1-2-15-8-9(3-6-13(16)17)11-5-4-10(14)7-12(11)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyIQANCIDVNYHWJM-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.44
Rot. Bonds4

About 3-(6-bromo-1-ethylindol-3-yl)propanoic acid

3-(6-bromo-1-ethylindol-3-yl)propanoic acid (PubChem CID 117122264) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-(6-bromo-1-ethylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-bromo-1-ethylindol-3-yl)propanoic acid
PubChem CID117122264
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name3-(6-bromo-1-ethylindol-3-yl)propanoic acid
SMILESCCn1cc(CCC(=O)O)c2ccc(Br)cc21
InChIInChI=1S/C13H14BrNO2/c1-2-15-8-9(3-6-13(16)17)11-5-4-10(14)7-12(11)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyIQANCIDVNYHWJM-UHFFFAOYSA-N
XLogP3.44
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6-bromo-1-ethylindol-3-yl)propanoic acid
CID 117122253
7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261
2-(6-bromo-3-ethylindol-1-yl)ethanol
CID 83946660
2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid
CID 83946695
1-(5-bromo-1-ethylindol-3-yl)propan-2-one
CID 117195591
N-[(3-bromophenyl)methyl]-3-(1-ethylindol-3-yl)propanamide
CID 20899803
3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid
CID 83971027
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
3-(6-hydroxy-1-methylindol-3-yl)propanoic acid
CID 71537680
6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
CID 172674755
3-(7-chloro-1-ethylindol-3-yl)propanoic acid
CID 117197744
1-(6-bromo-1-ethylindol-3-yl)-2-(ethylamino)propan-1-one
CID 162765499

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1-ethylindol-3-yl)propanoic acid?
The IUPAC name of 3-(6-bromo-1-ethylindol-3-yl)propanoic acid (CID 117122264) is 3-(6-bromo-1-ethylindol-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-bromo-1-ethylindol-3-yl)propanoic acid?
The canonical SMILES for 3-(6-bromo-1-ethylindol-3-yl)propanoic acid is CCn1cc(CCC(=O)O)c2ccc(Br)cc21.
What is the InChIKey of 3-(6-bromo-1-ethylindol-3-yl)propanoic acid?
The InChIKey is IQANCIDVNYHWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-2-15-8-9(3-6-13(16)17)11-5-4-10(14)7-12(11)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-(6-bromo-1-ethylindol-3-yl)propanoic acid?
3-(6-bromo-1-ethylindol-3-yl)propanoic acid has a molecular weight of 296.16 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1-ethylindol-3-yl)propanoic acid is sourced from PubChem (CID 117122264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).