ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate

C24H36N2O3 — CID 22400562

IUPACethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate
SMILESCCCCCCCCCNC(=O)c1cn(CCCC(=O)OCC)c2ccccc12
InChIInChI=1S/C24H36N2O3/c1-3-5-6-7-8-9-12-17-25-24(28)21-19-26(18-13-16-23(27)29-4-2)22-15-11-10-14-20(21)22/h10-11,14-15,19H,3-9,12-13,16-18H2,1-2H3,(H,25,28)
InChIKeyWOKYRGISZAYTRA-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.47
Rot. Bonds14

About ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate

ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate (PubChem CID 22400562) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate
PubChem CID22400562
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Nameethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate
SMILESCCCCCCCCCNC(=O)c1cn(CCCC(=O)OCC)c2ccccc12
InChIInChI=1S/C24H36N2O3/c1-3-5-6-7-8-9-12-17-25-24(28)21-19-26(18-13-16-23(27)29-4-2)22-15-11-10-14-20(21)22/h10-11,14-15,19H,3-9,12-13,16-18H2,1-2H3,(H,25,28)
InChIKeyWOKYRGISZAYTRA-UHFFFAOYSA-N
XLogP5.47
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.47
H-Bond Donors ≤ 51
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
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
ethyl 4-[3-(naphthalene-1-carbonyl)indol-1-yl]butanoate
CID 72948236
6-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]hexanoic acid
CID 119219776
ethyl 4-[3-(4-methoxybenzoyl)indol-1-yl]butanoate
CID 10959466
4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid
CID 119170603
1-acetyl-N-pentylindole-3-carboxamide
CID 113207899
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate
CID 129111778
1-propyl-N-(2-sulfamoylethyl)indole-3-carboxamide
CID 51102367
4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493
(4-methylphenyl)-(1-pentylindol-3-yl)methanone
CID 170857148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate (CID 22400562) is ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate is CCCCCCCCCNC(=O)c1cn(CCCC(=O)OCC)c2ccccc12.
What is the InChIKey of ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate?
The InChIKey is WOKYRGISZAYTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-3-5-6-7-8-9-12-17-25-24(28)21-19-26(18-13-16-23(27)29-4-2)22-15-11-10-14-20(21)22/h10-11,14-15,19H,3-9,12-13,16-18H2,1-2H3,(H,25,28).
What are the key properties of ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate?
ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate has a molecular weight of 400.56 g/mol, XLogP of 5.47, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate is sourced from PubChem (CID 22400562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).