ethyl 4-(3-tridecanoylindol-1-yl)butanoate

C27H41NO3 — CID 22400496

IUPACethyl 4-(3-tridecanoylindol-1-yl)butanoate
SMILESCCCCCCCCCCCCC(=O)c1cn(CCCC(=O)OCC)c2ccccc12
InChIInChI=1S/C27H41NO3/c1-3-5-6-7-8-9-10-11-12-13-19-26(29)24-22-28(21-16-20-27(30)31-4-2)25-18-15-14-17-23(24)25/h14-15,17-18,22H,3-13,16,19-21H2,1-2H3
InChIKeyZLFSMFNOJYKKLG-UHFFFAOYSA-N
MW427.63 g/mol
LogP7.48
Rot. Bonds17

About ethyl 4-(3-tridecanoylindol-1-yl)butanoate

ethyl 4-(3-tridecanoylindol-1-yl)butanoate (PubChem CID 22400496) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is ethyl 4-(3-tridecanoylindol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-tridecanoylindol-1-yl)butanoate
PubChem CID22400496
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Nameethyl 4-(3-tridecanoylindol-1-yl)butanoate
SMILESCCCCCCCCCCCCC(=O)c1cn(CCCC(=O)OCC)c2ccccc12
InChIInChI=1S/C27H41NO3/c1-3-5-6-7-8-9-10-11-12-13-19-26(29)24-22-28(21-16-20-27(30)31-4-2)25-18-15-14-17-23(24)25/h14-15,17-18,22H,3-13,16,19-21H2,1-2H3
InChIKeyZLFSMFNOJYKKLG-UHFFFAOYSA-N
XLogP7.48
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(3-tridecanoylindol-1-yl)butanoate 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 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493
ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate
CID 22400562
6-bromo-1-(1-butylindol-3-yl)hexan-1-one
CID 54167344
ethyl 4-[3-(naphthalene-1-carbonyl)indol-1-yl]butanoate
CID 72948236
ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
ethyl 4-[3-(4-methoxybenzoyl)indol-1-yl]butanoate
CID 10959466
ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate
CID 129111778
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
(4-methylphenyl)-(1-pentylindol-3-yl)methanone
CID 170857148
ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]octoxy]benzoyl]indol-1-yl]butanoate
CID 10864907

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-tridecanoylindol-1-yl)butanoate?
The IUPAC name of ethyl 4-(3-tridecanoylindol-1-yl)butanoate (CID 22400496) is ethyl 4-(3-tridecanoylindol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(3-tridecanoylindol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(3-tridecanoylindol-1-yl)butanoate is CCCCCCCCCCCCC(=O)c1cn(CCCC(=O)OCC)c2ccccc12.
What is the InChIKey of ethyl 4-(3-tridecanoylindol-1-yl)butanoate?
The InChIKey is ZLFSMFNOJYKKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO3/c1-3-5-6-7-8-9-10-11-12-13-19-26(29)24-22-28(21-16-20-27(30)31-4-2)25-18-15-14-17-23(24)25/h14-15,17-18,22H,3-13,16,19-21H2,1-2H3.
What are the key properties of ethyl 4-(3-tridecanoylindol-1-yl)butanoate?
ethyl 4-(3-tridecanoylindol-1-yl)butanoate has a molecular weight of 427.63 g/mol, XLogP of 7.48, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-tridecanoylindol-1-yl)butanoate is sourced from PubChem (CID 22400496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).