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

C21H33IN4O2 — CID 110997170

IUPACmethyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CCCCCCC(=O)OC)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C21H32N4O2.HI/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);1H
InChIKeyUKCGNJBCCYXNES-UHFFFAOYSA-N
MW500.43 g/mol
LogP4.01
Rot. Bonds11

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

methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide (PubChem CID 110997170) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
PubChem CID110997170
Molecular FormulaC21H33IN4O2
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC Namemethyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CCCCCCC(=O)OC)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C21H32N4O2.HI/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);1H
InChIKeyUKCGNJBCCYXNES-UHFFFAOYSA-N
XLogP4.01
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.01
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate
CID 110997171
methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111972615
methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate
CID 111973824
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
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide
CID 111361106
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110997457
tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111987372
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110996661
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111753354
1-ethyl-2-[2-(1H-indol-3-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110996306

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide (CID 110997170) is methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide is CCN/C(=N\CCCCCCC(=O)OC)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide?
The InChIKey is UKCGNJBCCYXNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/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);1H.
What are the key properties of methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide?
methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 4.01, 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;hydroiodide is sourced from PubChem (CID 110997170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).