methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate

C20H30N4O2 — CID 111973824

IUPACmethyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C20H30N4O2/c1-4-21-20(22-11-6-5-7-19(25)26-3)23-12-10-16-14-24-18-13-15(2)8-9-17(16)18/h8-9,13-14,24H,4-7,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyYKFVCHNTXWTJFM-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.92
Rot. Bonds9

About methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate

methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate (PubChem CID 111973824) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate
PubChem CID111973824
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Namemethyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C20H30N4O2/c1-4-21-20(22-11-6-5-7-19(25)26-3)23-12-10-16-14-24-18-13-15(2)8-9-17(16)18/h8-9,13-14,24H,4-7,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyYKFVCHNTXWTJFM-UHFFFAOYSA-N
XLogP2.92
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.92
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
CID 110997171
methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 110997170
propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate
CID 111973770
methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111972615
2-(3-ethoxypropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111222952
N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide
CID 111974360
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111393009
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974393
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972212
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-methoxypentyl)guanidine
CID 111888613
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111973968
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934187

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate (CID 111973824) is methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate is CCN/C(=N\CCCCC(=O)OC)NCCc1c[nH]c2cc(C)ccc12.
What is the InChIKey of methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate?
The InChIKey is YKFVCHNTXWTJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-4-21-20(22-11-6-5-7-19(25)26-3)23-12-10-16-14-24-18-13-15(2)8-9-17(16)18/h8-9,13-14,24H,4-7,10-12H2,1-3H3,(H2,21,22,23).
What are the key properties of methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate?
methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate has a molecular weight of 358.49 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate is sourced from PubChem (CID 111973824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).