ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate

C18H26N4O2 — CID 110996155

IUPACethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H26N4O2/c1-3-24-17(23)9-6-11-20-18(19-2)21-12-10-14-13-22-16-8-5-4-7-15(14)16/h4-5,7-8,13,22H,3,6,9-12H2,1-2H3,(H2,19,20,21)
InChIKeyXEBKSTKJLLGAGM-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.22
Rot. Bonds8

About ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate

ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate (PubChem CID 110996155) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
PubChem CID110996155
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Nameethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H26N4O2/c1-3-24-17(23)9-6-11-20-18(19-2)21-12-10-14-13-22-16-8-5-4-7-15(14)16/h4-5,7-8,13,22H,3,6,9-12H2,1-2H3,(H2,19,20,21)
InChIKeyXEBKSTKJLLGAGM-UHFFFAOYSA-N
XLogP2.22
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 110996447
1-[2-(1H-indol-3-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 110997135
ethyl 2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetate
CID 28710187
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
CID 111135947
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine
CID 111753236
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
1-[2-(2-fluorophenyl)ethyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753365
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 110996403
1-[3-(1H-indol-3-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548071
1-[2-(1H-indol-3-yl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110996726

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate (CID 110996155) is ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate is CCOC(=O)CCCN/C(=N\C)NCCc1c[nH]c2ccccc12.
What is the InChIKey of ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate?
The InChIKey is XEBKSTKJLLGAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-3-24-17(23)9-6-11-20-18(19-2)21-12-10-14-13-22-16-8-5-4-7-15(14)16/h4-5,7-8,13,22H,3,6,9-12H2,1-2H3,(H2,19,20,21).
What are the key properties of ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate?
ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate has a molecular weight of 330.43 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate is sourced from PubChem (CID 110996155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).