3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid

C11H8BrCl2NO2 — CID 54049187

IUPAC3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid
SMILESO=C(O)CCc1[nH]c2cc(Cl)cc(Cl)c2c1Br
InChIInChI=1S/C11H8BrCl2NO2/c12-11-7(1-2-9(16)17)15-8-4-5(13)3-6(14)10(8)11/h3-4,15H,1-2H2,(H,16,17)
InChIKeyLRROBGQJMFMUFW-UHFFFAOYSA-N
MW337.00 g/mol
LogP4.25
Rot. Bonds3

About 3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid

3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid (PubChem CID 54049187) has the molecular formula C11H8BrCl2NO2 and a molecular weight of 337.00 g/mol. Its IUPAC name is 3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid
PubChem CID54049187
Molecular FormulaC11H8BrCl2NO2
Molecular Weight337.00 g/mol
Exact Mass334.91
IUPAC Name3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid
SMILESO=C(O)CCc1[nH]c2cc(Cl)cc(Cl)c2c1Br
InChIInChI=1S/C11H8BrCl2NO2/c12-11-7(1-2-9(16)17)15-8-4-5(13)3-6(14)10(8)11/h3-4,15H,1-2H2,(H,16,17)
InChIKeyLRROBGQJMFMUFW-UHFFFAOYSA-N
XLogP4.25
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.00
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

5,7-dichloro-4-oxo-1H-quinoline-2-carboxylic acid
CID 1779
3-(3,5-dichloro-2-hydroxyphenyl)propanoic acid
CID 54270247
2-(5,7-dichloro-4-oxo-1H-quinolin-2-yl)acetamide
CID 25174765
(4,6-dichloro-2-ethyl-1H-indol-3-yl)methanamine
CID 83678500
3-[2-(3-bromophenyl)-4-chloro-1H-imidazol-5-yl]propanoic acid
CID 84608660
2-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 5138090
3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanoic acid
CID 71625875
(2,4,6-trichloro-1H-indol-3-yl)methanol
CID 82269577
CID 173357830
CID 173357830
4,6-dichloro-3-[(E)-3-oxo-5-phenylpent-1-enyl]-1H-indole-2-carboxylic acid
CID 145316475
3-(4,6-dimethoxy-3-methyl-1H-indol-2-yl)propanoic acid
CID 82501292
4,6-dichloro-3-[methyl(phenacyl)amino]-1H-indole-2-carboxylic acid
CID 21460720

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid?
The IUPAC name of 3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid (CID 54049187) is 3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid?
The canonical SMILES for 3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid is O=C(O)CCc1[nH]c2cc(Cl)cc(Cl)c2c1Br.
What is the InChIKey of 3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid?
The InChIKey is LRROBGQJMFMUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrCl2NO2/c12-11-7(1-2-9(16)17)15-8-4-5(13)3-6(14)10(8)11/h3-4,15H,1-2H2,(H,16,17).
What are the key properties of 3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid?
3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid has a molecular weight of 337.00 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,6-dichloro-1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 54049187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).