3-octadecanoyl-1-octylindole-2-carboxylic acid

C35H57NO3 — CID 10626256

IUPAC3-octadecanoyl-1-octylindole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCCCCCC)c2ccccc12
InChIInChI=1S/C35H57NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-28-32(37)33-30-26-23-24-27-31(30)36(34(33)35(38)39)29-25-21-10-8-6-4-2/h23-24,26-27H,3-22,25,28-29H2,1-2H3,(H,38,39)
InChIKeyGFTZKVZNEWWUCS-UHFFFAOYSA-N
MW539.85 g/mol
LogP11.14
Rot. Bonds25

About 3-octadecanoyl-1-octylindole-2-carboxylic acid

3-octadecanoyl-1-octylindole-2-carboxylic acid (PubChem CID 10626256) has the molecular formula C35H57NO3 and a molecular weight of 539.85 g/mol. Its IUPAC name is 3-octadecanoyl-1-octylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-octadecanoyl-1-octylindole-2-carboxylic acid
PubChem CID10626256
Molecular FormulaC35H57NO3
Molecular Weight539.85 g/mol
Exact Mass539.43
IUPAC Name3-octadecanoyl-1-octylindole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCCCCCC)c2ccccc12
InChIInChI=1S/C35H57NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-28-32(37)33-30-26-23-24-27-31(30)36(34(33)35(38)39)29-25-21-10-8-6-4-2/h23-24,26-27H,3-22,25,28-29H2,1-2H3,(H,38,39)
InChIKeyGFTZKVZNEWWUCS-UHFFFAOYSA-N
XLogP11.14
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.85
LogP ≤ 511.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-octadecanoyl-1-octylindole-2-carboxylic 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

ethyl 1-methyl-3-octadecanoylindole-2-carboxylate
CID 15291155
3-acetyl-1-(3-carboxypropyl)indole-2-carboxylic acid
CID 20700269
benzene;9-octylcarbazole
CID 175067369
(2-methyl-1-undecylindol-3-yl)-phenylmethanone
CID 70525759
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid
CID 67809428
3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid
CID 10600179
1-(1-methylindazol-3-yl)hexan-1-one
CID 103124222
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate
CID 67808820
ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate
CID 10743452

Frequently Asked Questions

What is the IUPAC name of 3-octadecanoyl-1-octylindole-2-carboxylic acid?
The IUPAC name of 3-octadecanoyl-1-octylindole-2-carboxylic acid (CID 10626256) is 3-octadecanoyl-1-octylindole-2-carboxylic acid.
What is the SMILES notation for 3-octadecanoyl-1-octylindole-2-carboxylic acid?
The canonical SMILES for 3-octadecanoyl-1-octylindole-2-carboxylic acid is CCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCCCCCC)c2ccccc12.
What is the InChIKey of 3-octadecanoyl-1-octylindole-2-carboxylic acid?
The InChIKey is GFTZKVZNEWWUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-28-32(37)33-30-26-23-24-27-31(30)36(34(33)35(38)39)29-25-21-10-8-6-4-2/h23-24,26-27H,3-22,25,28-29H2,1-2H3,(H,38,39).
What are the key properties of 3-octadecanoyl-1-octylindole-2-carboxylic acid?
3-octadecanoyl-1-octylindole-2-carboxylic acid has a molecular weight of 539.85 g/mol, XLogP of 11.14, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecanoyl-1-octylindole-2-carboxylic acid is sourced from PubChem (CID 10626256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).