methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate

C21H32N4O2 — CID 110997171

IUPACmethyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate
SMILESCCN/C(=N\CCCCCCC(=O)OC)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H32N4O2/c1-3-22-21(23-14-9-5-4-6-12-20(26)27-2)24-15-13-17-16-25-19-11-8-7-10-18(17)19/h7-8,10-11,16,25H,3-6,9,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyPUOSBRGGSUSXSU-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.39
Rot. Bonds11

About methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate

methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate (PubChem CID 110997171) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate
PubChem CID110997171
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Namemethyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate
SMILESCCN/C(=N\CCCCCCC(=O)OC)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H32N4O2/c1-3-22-21(23-14-9-5-4-6-12-20(26)27-2)24-15-13-17-16-25-19-11-8-7-10-18(17)19/h7-8,10-11,16,25H,3-6,9,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyPUOSBRGGSUSXSU-UHFFFAOYSA-N
XLogP3.39
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.39
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

methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 110997170
methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate
CID 111973824
methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111972615
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 110995650
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111826736
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110997457
methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide
CID 111361106
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110996661
tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111987372
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111826703
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111753354

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate?
The IUPAC name of methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate (CID 110997171) is methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate.
What is the SMILES notation for methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate?
The canonical SMILES for methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate is CCN/C(=N\CCCCCCC(=O)OC)NCCc1c[nH]c2ccccc12.
What is the InChIKey of methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate?
The InChIKey is PUOSBRGGSUSXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-3-22-21(23-14-9-5-4-6-12-20(26)27-2)24-15-13-17-16-25-19-11-8-7-10-18(17)19/h7-8,10-11,16,25H,3-6,9,12-15H2,1-2H3,(H2,22,23,24).
What are the key properties of methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate?
methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate has a molecular weight of 372.51 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate is sourced from PubChem (CID 110997171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).