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

C24H37BrClNO3 — CID 66684871

IUPAC5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.Oc1c[nH]c2cc(Cl)c(Br)cc12
InChIInChI=1S/C16H32O2.C8H5BrClNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;9-5-1-4-7(2-6(5)10)11-3-8(4)12/h2-15H2,1H3,(H,17,18);1-3,11-12H
InChIKeySWFCCJDNQQBOHL-UHFFFAOYSA-N
MW502.92 g/mol
LogP8.84
Rot. Bonds14

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

5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid (PubChem CID 66684871) has the molecular formula C24H37BrClNO3 and a molecular weight of 502.92 g/mol. Its IUPAC name is 5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid.

Molecular Properties

Compound Name5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid
PubChem CID66684871
Molecular FormulaC24H37BrClNO3
Molecular Weight502.92 g/mol
Exact Mass501.16
IUPAC Name5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.Oc1c[nH]c2cc(Cl)c(Br)cc12
InChIInChI=1S/C16H32O2.C8H5BrClNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;9-5-1-4-7(2-6(5)10)11-3-8(4)12/h2-15H2,1H3,(H,17,18);1-3,11-12H
InChIKeySWFCCJDNQQBOHL-UHFFFAOYSA-N
XLogP8.84
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.92
LogP ≤ 58.84
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;butanoic acid
CID 66685115
6-bromo-1H-indol-3-ol;octanoic acid
CID 174613949
1H-indol-3-ol;octadecanoic acid
CID 22916327
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
CID 160555816
sodium;dodecanoic acid;hydride
CID 173060618
butanoic acid;tetradecanoic acid
CID 157185085
butanoic acid;heptanoic acid
CID 88628383
benzene;hexadecanoic acid
CID 162199490
sodium;decanoic acid;hydride;tetradecanoic acid
CID 173314479
calcium;hydride;nonacosanoic acid
CID 173321722
disodium;hydride;tetradecanoic acid
CID 175149200

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid?
The IUPAC name of 5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid (CID 66684871) is 5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid.
What is the SMILES notation for 5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid?
The canonical SMILES for 5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.Oc1c[nH]c2cc(Cl)c(Br)cc12.
What is the InChIKey of 5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid?
The InChIKey is SWFCCJDNQQBOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C8H5BrClNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;9-5-1-4-7(2-6(5)10)11-3-8(4)12/h2-15H2,1H3,(H,17,18);1-3,11-12H.
What are the key properties of 5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid?
5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid has a molecular weight of 502.92 g/mol, XLogP of 8.84, 14 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;hexadecanoic acid is sourced from PubChem (CID 66684871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).