3-hexadecyl-1H-indole-6-carboxylic acid

C25H39NO2 — CID 12797258

IUPAC3-hexadecyl-1H-indole-6-carboxylic acid
SMILESCCCCCCCCCCCCCCCCc1c[nH]c2cc(C(=O)O)ccc12
InChIInChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-20-26-24-19-21(25(27)28)17-18-23(22)24/h17-20,26H,2-16H2,1H3,(H,27,28)
InChIKeyGUFRKWCXTGMQJW-UHFFFAOYSA-N
MW385.59 g/mol
LogP7.89
Rot. Bonds16

About 3-hexadecyl-1H-indole-6-carboxylic acid

3-hexadecyl-1H-indole-6-carboxylic acid (PubChem CID 12797258) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is 3-hexadecyl-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-hexadecyl-1H-indole-6-carboxylic acid
PubChem CID12797258
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name3-hexadecyl-1H-indole-6-carboxylic acid
SMILESCCCCCCCCCCCCCCCCc1c[nH]c2cc(C(=O)O)ccc12
InChIInChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-20-26-24-19-21(25(27)28)17-18-23(22)24/h17-20,26H,2-16H2,1H3,(H,27,28)
InChIKeyGUFRKWCXTGMQJW-UHFFFAOYSA-N
XLogP7.89
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 57.89
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-octyl-1H-indole-6-carboxylic acid
CID 12797257
3-hydroxy-4-undecylbenzoic acid
CID 101311225
3,4-didodecylbenzoic acid
CID 71073316
2-heptadecylterephthalic acid
CID 19597057
3-hexyl-1H-indole-6-carbaldehyde
CID 156692445
3-(2-aminopropyl)-1H-indole-6-carboxylic acid
CID 23071145
3-heptyl-1H-indole
CID 15360907
3-(3-hydroxypropyl)-1H-indole-5-carboxylic acid
CID 19921669
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
3-dodecyl-4-phenylbenzoic acid
CID 19933758
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-1H-indole-6-carboxylic acid?
The IUPAC name of 3-hexadecyl-1H-indole-6-carboxylic acid (CID 12797258) is 3-hexadecyl-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-hexadecyl-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-hexadecyl-1H-indole-6-carboxylic acid is CCCCCCCCCCCCCCCCc1c[nH]c2cc(C(=O)O)ccc12.
What is the InChIKey of 3-hexadecyl-1H-indole-6-carboxylic acid?
The InChIKey is GUFRKWCXTGMQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-20-26-24-19-21(25(27)28)17-18-23(22)24/h17-20,26H,2-16H2,1H3,(H,27,28).
What are the key properties of 3-hexadecyl-1H-indole-6-carboxylic acid?
3-hexadecyl-1H-indole-6-carboxylic acid has a molecular weight of 385.59 g/mol, XLogP of 7.89, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-1H-indole-6-carboxylic acid is sourced from PubChem (CID 12797258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).