3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid

C24H35BrClNO3 — CID 66684870

IUPAC3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)n1cc(O)c2cc(Br)c(Cl)cc21
InChIInChI=1S/C24H35BrClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(14-24(29)30)27-17-23(28)19-15-20(25)21(26)16-22(19)27/h15-18,28H,2-14H2,1H3,(H,29,30)
InChIKeyWWJFZXAZANTBOC-UHFFFAOYSA-N
MW500.91 g/mol
LogP8.48
Rot. Bonds15

About 3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid

3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid (PubChem CID 66684870) has the molecular formula C24H35BrClNO3 and a molecular weight of 500.91 g/mol. Its IUPAC name is 3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid.

Molecular Properties

Compound Name3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid
PubChem CID66684870
Molecular FormulaC24H35BrClNO3
Molecular Weight500.91 g/mol
Exact Mass499.15
IUPAC Name3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)n1cc(O)c2cc(Br)c(Cl)cc21
InChIInChI=1S/C24H35BrClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(14-24(29)30)27-17-23(28)19-15-20(25)21(26)16-22(19)27/h15-18,28H,2-14H2,1H3,(H,29,30)
InChIKeyWWJFZXAZANTBOC-UHFFFAOYSA-N
XLogP8.48
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid
CID 66684871
6-chloro-3-(3-hydroxyindol-1-yl)nonanoic acid
CID 66643394
5-bromo-6-chloro-1H-indol-3-ol;butanoic acid
CID 66685115
3-pyrrolidin-1-yldecanoic acid
CID 64526772
3-piperidin-1-ylnonanoic acid
CID 64527594
1-nonan-3-ylindole-3-carboxylic acid;hydrochloride
CID 90033289
1-(3-bromo-4-chlorophenyl)undecan-1-ol
CID 115566565
4-hydroxy-1-pentadecan-8-ylpyridin-2-one
CID 167039586
3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131
3-(3,4-dihydroxyphenoxy)nonadecanoic acid
CID 139673022
3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid
CID 118862062

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid?
The IUPAC name of 3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid (CID 66684870) is 3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid.
What is the SMILES notation for 3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid?
The canonical SMILES for 3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid is CCCCCCCCCCCCCC(CC(=O)O)n1cc(O)c2cc(Br)c(Cl)cc21.
What is the InChIKey of 3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid?
The InChIKey is WWJFZXAZANTBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BrClNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(14-24(29)30)27-17-23(28)19-15-20(25)21(26)16-22(19)27/h15-18,28H,2-14H2,1H3,(H,29,30).
What are the key properties of 3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid?
3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid has a molecular weight of 500.91 g/mol, XLogP of 8.48, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-chloro-3-hydroxyindol-1-yl)hexadecanoic acid is sourced from PubChem (CID 66684870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).