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

C26H39NO3 — CID 22400499

IUPACethyl 4-(3-dodecanoylindol-1-yl)butanoate
SMILESCCCCCCCCCCCC(=O)c1cn(CCCC(=O)OCC)c2ccccc12
InChIInChI=1S/C26H39NO3/c1-3-5-6-7-8-9-10-11-12-18-25(28)23-21-27(20-15-19-26(29)30-4-2)24-17-14-13-16-22(23)24/h13-14,16-17,21H,3-12,15,18-20H2,1-2H3
InChIKeyZRMUHBQETUPDRO-UHFFFAOYSA-N
MW413.60 g/mol
LogP7.09
Rot. Bonds16

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

ethyl 4-(3-dodecanoylindol-1-yl)butanoate (PubChem CID 22400499) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is ethyl 4-(3-dodecanoylindol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-dodecanoylindol-1-yl)butanoate
PubChem CID22400499
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Nameethyl 4-(3-dodecanoylindol-1-yl)butanoate
SMILESCCCCCCCCCCCC(=O)c1cn(CCCC(=O)OCC)c2ccccc12
InChIInChI=1S/C26H39NO3/c1-3-5-6-7-8-9-10-11-12-18-25(28)23-21-27(20-15-19-26(29)30-4-2)24-17-14-13-16-22(23)24/h13-14,16-17,21H,3-12,15,18-20H2,1-2H3
InChIKeyZRMUHBQETUPDRO-UHFFFAOYSA-N
XLogP7.09
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
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-dodecanoylindol-1-yl)butanoate?
The IUPAC name of ethyl 4-(3-dodecanoylindol-1-yl)butanoate (CID 22400499) is ethyl 4-(3-dodecanoylindol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(3-dodecanoylindol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(3-dodecanoylindol-1-yl)butanoate is CCCCCCCCCCCC(=O)c1cn(CCCC(=O)OCC)c2ccccc12.
What is the InChIKey of ethyl 4-(3-dodecanoylindol-1-yl)butanoate?
The InChIKey is ZRMUHBQETUPDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3/c1-3-5-6-7-8-9-10-11-12-18-25(28)23-21-27(20-15-19-26(29)30-4-2)24-17-14-13-16-22(23)24/h13-14,16-17,21H,3-12,15,18-20H2,1-2H3.
What are the key properties of ethyl 4-(3-dodecanoylindol-1-yl)butanoate?
ethyl 4-(3-dodecanoylindol-1-yl)butanoate has a molecular weight of 413.60 g/mol, XLogP of 7.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-dodecanoylindol-1-yl)butanoate is sourced from PubChem (CID 22400499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).