ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate

C16H22N2O2 — CID 65067184

IUPACethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1cn(CC)c2ccccc12
InChIInChI=1S/C16H22N2O2/c1-3-18-12-13(14-7-5-6-8-15(14)18)11-17-10-9-16(19)20-4-2/h5-8,12,17H,3-4,9-11H2,1-2H3
InChIKeyPCPRBVZFROAYTC-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.70
Rot. Bonds7

About ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate

ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate (PubChem CID 65067184) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate
PubChem CID65067184
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1cn(CC)c2ccccc12
InChIInChI=1S/C16H22N2O2/c1-3-18-12-13(14-7-5-6-8-15(14)18)11-17-10-9-16(19)20-4-2/h5-8,12,17H,3-4,9-11H2,1-2H3
InChIKeyPCPRBVZFROAYTC-UHFFFAOYSA-N
XLogP2.70
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.70
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-[(1-ethylindol-3-yl)methylamino]butanoate
CID 65072333
ethyl 4-[(1-methylindol-3-yl)methylamino]butanoate
CID 65072383
N-[(1-ethylindol-3-yl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843757
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 3-[(2-methylquinolin-4-yl)methylamino]propanoate
CID 79235448
ethyl 2-[3-[(cyclopropylamino)methyl]indol-1-yl]acetate
CID 58005918
ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride
CID 126479427
2-[3-(ethylaminomethyl)indol-1-yl]acetamide
CID 66409295
ethyl 2-(1-ethylindol-3-yl)sulfanylacetate
CID 43949356
N-methyl-2-[3-(propylaminomethyl)indol-1-yl]acetamide
CID 66410167
N-[[1-(3,3,3-trifluoropropyl)indol-3-yl]methyl]propan-1-amine
CID 66408210
N,N-diethyl-2-[3-(ethylaminomethyl)indol-1-yl]acetamide
CID 66409526

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate?
The IUPAC name of ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate (CID 65067184) is ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate?
The canonical SMILES for ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate is CCOC(=O)CCNCc1cn(CC)c2ccccc12.
What is the InChIKey of ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate?
The InChIKey is PCPRBVZFROAYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-18-12-13(14-7-5-6-8-15(14)18)11-17-10-9-16(19)20-4-2/h5-8,12,17H,3-4,9-11H2,1-2H3.
What are the key properties of ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate?
ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate has a molecular weight of 274.36 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate is sourced from PubChem (CID 65067184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).