hexyl 1-methylindole-3-carboxylate

C16H21NO2 — CID 135057842

IUPAChexyl 1-methylindole-3-carboxylate
SMILESCCCCCCOC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C16H21NO2/c1-3-4-5-8-11-19-16(18)14-12-17(2)15-10-7-6-9-13(14)15/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyQKWRSDFHEYOZOL-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.92
Rot. Bonds6

About hexyl 1-methylindole-3-carboxylate

hexyl 1-methylindole-3-carboxylate (PubChem CID 135057842) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is hexyl 1-methylindole-3-carboxylate.

Molecular Properties

Compound Namehexyl 1-methylindole-3-carboxylate
PubChem CID135057842
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namehexyl 1-methylindole-3-carboxylate
SMILESCCCCCCOC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C16H21NO2/c1-3-4-5-8-11-19-16(18)14-12-17(2)15-10-7-6-9-13(14)15/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyQKWRSDFHEYOZOL-UHFFFAOYSA-N
XLogP3.92
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexyl 1-methylindole-3-carboxylate 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

(6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate
CID 23020206
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
butyl 1,6-dimethylindole-3-carboxylate
CID 135059388
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of hexyl 1-methylindole-3-carboxylate?
The IUPAC name of hexyl 1-methylindole-3-carboxylate (CID 135057842) is hexyl 1-methylindole-3-carboxylate.
What is the SMILES notation for hexyl 1-methylindole-3-carboxylate?
The canonical SMILES for hexyl 1-methylindole-3-carboxylate is CCCCCCOC(=O)c1cn(C)c2ccccc12.
What is the InChIKey of hexyl 1-methylindole-3-carboxylate?
The InChIKey is QKWRSDFHEYOZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-4-5-8-11-19-16(18)14-12-17(2)15-10-7-6-9-13(14)15/h6-7,9-10,12H,3-5,8,11H2,1-2H3.
What are the key properties of hexyl 1-methylindole-3-carboxylate?
hexyl 1-methylindole-3-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-methylindole-3-carboxylate is sourced from PubChem (CID 135057842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).