18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid

C26H39BrClNO2 — CID 150939614

IUPAC18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCc1c[nH]c2ccc(Br)c(Cl)c12
InChIInChI=1S/C26H39BrClNO2/c27-22-18-19-23-25(26(22)28)21(20-29-23)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(30)31/h18-20,29H,1-17H2,(H,30,31)
InChIKeyLHTOKCCGVXKWAX-UHFFFAOYSA-N
MW512.96 g/mol
LogP9.45
Rot. Bonds18

About 18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid

18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid (PubChem CID 150939614) has the molecular formula C26H39BrClNO2 and a molecular weight of 512.96 g/mol. Its IUPAC name is 18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid.

Molecular Properties

Compound Name18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid
PubChem CID150939614
Molecular FormulaC26H39BrClNO2
Molecular Weight512.96 g/mol
Exact Mass511.19
IUPAC Name18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCc1c[nH]c2ccc(Br)c(Cl)c12
InChIInChI=1S/C26H39BrClNO2/c27-22-18-19-23-25(26(22)28)21(20-29-23)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(30)31/h18-20,29H,1-17H2,(H,30,31)
InChIKeyLHTOKCCGVXKWAX-UHFFFAOYSA-N
XLogP9.45
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.96
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-1H-indol-3-yl)propanoic acid
CID 28806342
2-(4-chloro-5-fluoro-1H-indol-3-yl)acetic acid
CID 118833328
4-(4-bromo-2-chloro-3-fluorophenyl)butanoic acid
CID 117476280
4-(4-chloro-1H-indol-5-yl)butanoic acid
CID 117348042
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid
CID 117370338
4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid
CID 82390563
5-bromo-4-chloro-1H-indol-3-ol;phosphorous acid
CID 69379788
1-(4,5-dichloro-1H-indol-3-yl)propan-2-one
CID 82622105
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
5-bromo-4-chloro-3-methyl-1H-indole
CID 58220952
5-(2-chlorothiophen-3-yl)pentanoic acid
CID 175926039

Frequently Asked Questions

What is the IUPAC name of 18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid?
The IUPAC name of 18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid (CID 150939614) is 18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid.
What is the SMILES notation for 18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid?
The canonical SMILES for 18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCCc1c[nH]c2ccc(Br)c(Cl)c12.
What is the InChIKey of 18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid?
The InChIKey is LHTOKCCGVXKWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39BrClNO2/c27-22-18-19-23-25(26(22)28)21(20-29-23)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(30)31/h18-20,29H,1-17H2,(H,30,31).
What are the key properties of 18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid?
18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid has a molecular weight of 512.96 g/mol, XLogP of 9.45, 18 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid is sourced from PubChem (CID 150939614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).