methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate

C16H23N3O2 — CID 110983814

IUPACmethyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)N1CCc2ccccc21
InChIInChI=1S/C16H23N3O2/c1-17-16(18-11-6-5-9-15(20)21-2)19-12-10-13-7-3-4-8-14(13)19/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,17,18)
InChIKeySGDRJXVCANJEAA-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.97
Rot. Bonds5

About methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate

methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate (PubChem CID 110983814) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate
PubChem CID110983814
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namemethyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)N1CCc2ccccc21
InChIInChI=1S/C16H23N3O2/c1-17-16(18-11-6-5-9-15(20)21-2)19-12-10-13-7-3-4-8-14(13)19/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,17,18)
InChIKeySGDRJXVCANJEAA-UHFFFAOYSA-N
XLogP1.97
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
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

methyl 5-(2,3-dihydroindole-1-carbonylamino)pentanoate
CID 60591298
N'-methyl-N-pentyl-2,3-dihydroindole-1-carboximidamide
CID 110984242
N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110983754
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984215
N-cyclopentyl-3-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110983412
N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-2,3-dihydroindole-1-carboximidamide
CID 110983752
N-[2-(diethylamino)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984243
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110984324
N'-methyl-N-(2-piperidin-1-ylethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984997
2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119116485
N-(2-methoxy-2-phenylethyl)-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983389
N-[2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 110985230

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate (CID 110983814) is methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate is C/N=C(\NCCCCC(=O)OC)N1CCc2ccccc21.
What is the InChIKey of methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate?
The InChIKey is SGDRJXVCANJEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-17-16(18-11-6-5-9-15(20)21-2)19-12-10-13-7-3-4-8-14(13)19/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,17,18).
What are the key properties of methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate?
methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate has a molecular weight of 289.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]pentanoate is sourced from PubChem (CID 110983814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).