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

C18H26N4O2 — CID 110996447

IUPACpropan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC(C)C)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H26N4O2/c1-13(2)24-17(23)9-11-21-18(19-3)20-10-8-14-12-22-16-7-5-4-6-15(14)16/h4-7,12-13,22H,8-11H2,1-3H3,(H2,19,20,21)
InChIKeyKNACBWOZPXHEMS-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.22
Rot. Bonds7

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

propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate (PubChem CID 110996447) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
PubChem CID110996447
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Namepropan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC(C)C)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H26N4O2/c1-13(2)24-17(23)9-11-21-18(19-3)20-10-8-14-12-22-16-7-5-4-6-15(14)16/h4-7,12-13,22H,8-11H2,1-3H3,(H2,19,20,21)
InChIKeyKNACBWOZPXHEMS-UHFFFAOYSA-N
XLogP2.22
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111888313
ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 110996155
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110944386
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111501791
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110997130
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110996658
1-[2-(1H-indol-3-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 110997135
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948771
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 110996403
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110995215

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate (CID 110996447) is propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC(C)C)NCCc1c[nH]c2ccccc12.
What is the InChIKey of propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The InChIKey is KNACBWOZPXHEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-13(2)24-17(23)9-11-21-18(19-3)20-10-8-14-12-22-16-7-5-4-6-15(14)16/h4-7,12-13,22H,8-11H2,1-3H3,(H2,19,20,21).
What are the key properties of propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate has a molecular weight of 330.43 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate is sourced from PubChem (CID 110996447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).