6-bromo-1H-indol-3-ol;octanoic acid

C16H22BrNO3 — CID 174613949

IUPAC6-bromo-1H-indol-3-ol;octanoic acid
SMILESCCCCCCCC(=O)O.Oc1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C8H6BrNO.C8H16O2/c9-5-1-2-6-7(3-5)10-4-8(6)11;1-2-3-4-5-6-7-8(9)10/h1-4,10-11H;2-7H2,1H3,(H,9,10)
InChIKeyARSCUNZNTGWTHZ-UHFFFAOYSA-N
MW356.26 g/mol
LogP5.07
Rot. Bonds6

About 6-bromo-1H-indol-3-ol;octanoic acid

6-bromo-1H-indol-3-ol;octanoic acid (PubChem CID 174613949) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 6-bromo-1H-indol-3-ol;octanoic acid.

Molecular Properties

Compound Name6-bromo-1H-indol-3-ol;octanoic acid
PubChem CID174613949
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name6-bromo-1H-indol-3-ol;octanoic acid
SMILESCCCCCCCC(=O)O.Oc1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C8H6BrNO.C8H16O2/c9-5-1-2-6-7(3-5)10-4-8(6)11;1-2-3-4-5-6-7-8(9)10/h1-4,10-11H;2-7H2,1H3,(H,9,10)
InChIKeyARSCUNZNTGWTHZ-UHFFFAOYSA-N
XLogP5.07
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.26
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid
CID 66684871
1H-indol-3-ol;octadecanoic acid
CID 22916327
6-bromo-1H-indol-3-ol;phosphoric acid
CID 135389689
5-bromo-6-chloro-1H-indol-3-ol;butanoic acid
CID 66685115
deuteride;octanoic acid
CID 159363427
5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid
CID 43329853
benzene-1,3-diol;decanoic acid
CID 175490572
benzene-1,3-diol;bis(heptadecanoic acid)
CID 159990234
1-bromo-4-fluorobenzene;pentanoic acid
CID 175420474
calcium;hydride;octadecanoic acid;phenol
CID 173411979
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
CID 160555816

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indol-3-ol;octanoic acid?
The IUPAC name of 6-bromo-1H-indol-3-ol;octanoic acid (CID 174613949) is 6-bromo-1H-indol-3-ol;octanoic acid.
What is the SMILES notation for 6-bromo-1H-indol-3-ol;octanoic acid?
The canonical SMILES for 6-bromo-1H-indol-3-ol;octanoic acid is CCCCCCCC(=O)O.Oc1c[nH]c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1H-indol-3-ol;octanoic acid?
The InChIKey is ARSCUNZNTGWTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO.C8H16O2/c9-5-1-2-6-7(3-5)10-4-8(6)11;1-2-3-4-5-6-7-8(9)10/h1-4,10-11H;2-7H2,1H3,(H,9,10).
What are the key properties of 6-bromo-1H-indol-3-ol;octanoic acid?
6-bromo-1H-indol-3-ol;octanoic acid has a molecular weight of 356.26 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-indol-3-ol;octanoic acid is sourced from PubChem (CID 174613949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).