5-bromo-6-chloro-1H-indol-3-ol;butanoic acid

C12H13BrClNO3 — CID 66685115

IUPAC5-bromo-6-chloro-1H-indol-3-ol;butanoic acid
SMILESCCCC(=O)O.Oc1c[nH]c2cc(Cl)c(Br)cc12
InChIInChI=1S/C8H5BrClNO.C4H8O2/c9-5-1-4-7(2-6(5)10)11-3-8(4)12;1-2-3-4(5)6/h1-3,11-12H;2-3H2,1H3,(H,5,6)
InChIKeyRGJJYSAFOUMCDB-UHFFFAOYSA-N
MW334.60 g/mol
LogP4.16
Rot. Bonds2

About 5-bromo-6-chloro-1H-indol-3-ol;butanoic acid

5-bromo-6-chloro-1H-indol-3-ol;butanoic acid (PubChem CID 66685115) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is 5-bromo-6-chloro-1H-indol-3-ol;butanoic acid.

Molecular Properties

Compound Name5-bromo-6-chloro-1H-indol-3-ol;butanoic acid
PubChem CID66685115
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Name5-bromo-6-chloro-1H-indol-3-ol;butanoic acid
SMILESCCCC(=O)O.Oc1c[nH]c2cc(Cl)c(Br)cc12
InChIInChI=1S/C8H5BrClNO.C4H8O2/c9-5-1-4-7(2-6(5)10)11-3-8(4)12;1-2-3-4(5)6/h1-3,11-12H;2-3H2,1H3,(H,5,6)
InChIKeyRGJJYSAFOUMCDB-UHFFFAOYSA-N
XLogP4.16
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid
CID 66684871
6-bromo-1H-indol-3-ol;octanoic acid
CID 174613949
2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid
CID 166609238
5-bromo-6-chloro-1H-indole-3-sulfonic acid
CID 86698834
1H-indol-3-ol;octadecanoic acid
CID 22916327
bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate
CID 19432323
1-[6-chloro-5-(methylidene-λ3-iodanyl)-1H-indol-3-yl]propan-2-one
CID 163768775
3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid
CID 66684870
2-[(5,6-dichloro-1H-indol-3-yl)methylsulfanyl]acetic acid
CID 57240301
2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 24801955
4-(3-bromo-1H-indol-6-yl)butanoic acid
CID 115006422
(2S,3S,4S,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 2733775

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-1H-indol-3-ol;butanoic acid?
The IUPAC name of 5-bromo-6-chloro-1H-indol-3-ol;butanoic acid (CID 66685115) is 5-bromo-6-chloro-1H-indol-3-ol;butanoic acid.
What is the SMILES notation for 5-bromo-6-chloro-1H-indol-3-ol;butanoic acid?
The canonical SMILES for 5-bromo-6-chloro-1H-indol-3-ol;butanoic acid is CCCC(=O)O.Oc1c[nH]c2cc(Cl)c(Br)cc12.
What is the InChIKey of 5-bromo-6-chloro-1H-indol-3-ol;butanoic acid?
The InChIKey is RGJJYSAFOUMCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO.C4H8O2/c9-5-1-4-7(2-6(5)10)11-3-8(4)12;1-2-3-4(5)6/h1-3,11-12H;2-3H2,1H3,(H,5,6).
What are the key properties of 5-bromo-6-chloro-1H-indol-3-ol;butanoic acid?
5-bromo-6-chloro-1H-indol-3-ol;butanoic acid has a molecular weight of 334.60 g/mol, XLogP of 4.16, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-1H-indol-3-ol;butanoic acid is sourced from PubChem (CID 66685115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).