hexyl 1H-indole-5-carboxylate

C15H19NO2 — CID 90708672

IUPAChexyl 1H-indole-5-carboxylate
SMILESCCCCCCOC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C15H19NO2/c1-2-3-4-5-10-18-15(17)13-6-7-14-12(11-13)8-9-16-14/h6-9,11,16H,2-5,10H2,1H3
InChIKeyNWXUYUIPJJDSIY-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.90
Rot. Bonds6

About hexyl 1H-indole-5-carboxylate

hexyl 1H-indole-5-carboxylate (PubChem CID 90708672) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is hexyl 1H-indole-5-carboxylate.

Molecular Properties

Compound Namehexyl 1H-indole-5-carboxylate
PubChem CID90708672
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namehexyl 1H-indole-5-carboxylate
SMILESCCCCCCOC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C15H19NO2/c1-2-3-4-5-10-18-15(17)13-6-7-14-12(11-13)8-9-16-14/h6-9,11,16H,2-5,10H2,1H3
InChIKeyNWXUYUIPJJDSIY-UHFFFAOYSA-N
XLogP3.90
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexyl 1H-indole-5-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

4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate
CID 162666897
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
octyl 6-hydroxynaphthalene-2-carboxylate
CID 54286697
[3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate
CID 91347950
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
decyl 3,4-dihydroxybenzoate
CID 10063047
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
hexyl 3,4-dimethylbenzoate
CID 91752170

Frequently Asked Questions

What is the IUPAC name of hexyl 1H-indole-5-carboxylate?
The IUPAC name of hexyl 1H-indole-5-carboxylate (CID 90708672) is hexyl 1H-indole-5-carboxylate.
What is the SMILES notation for hexyl 1H-indole-5-carboxylate?
The canonical SMILES for hexyl 1H-indole-5-carboxylate is CCCCCCOC(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of hexyl 1H-indole-5-carboxylate?
The InChIKey is NWXUYUIPJJDSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-3-4-5-10-18-15(17)13-6-7-14-12(11-13)8-9-16-14/h6-9,11,16H,2-5,10H2,1H3.
What are the key properties of hexyl 1H-indole-5-carboxylate?
hexyl 1H-indole-5-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1H-indole-5-carboxylate is sourced from PubChem (CID 90708672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).