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

C20H30N4O2 — CID 111973770

IUPACpropan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC(C)C)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C20H30N4O2/c1-5-21-20(23-11-9-19(25)26-14(2)3)22-10-8-16-13-24-18-12-15(4)6-7-17(16)18/h6-7,12-14,24H,5,8-11H2,1-4H3,(H2,21,22,23)
InChIKeyBREAVDZRXDRIHS-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.92
Rot. Bonds8

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

propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate (PubChem CID 111973770) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate
PubChem CID111973770
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Namepropan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC(C)C)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C20H30N4O2/c1-5-21-20(23-11-9-19(25)26-14(2)3)22-10-8-16-13-24-18-12-15(4)6-7-17(16)18/h6-7,12-14,24H,5,8-11H2,1-4H3,(H2,21,22,23)
InChIKeyBREAVDZRXDRIHS-UHFFFAOYSA-N
XLogP2.92
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate
CID 111973824
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
1-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-propan-2-ylguanidine
CID 111126570
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111393009
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111715607
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972212
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974393
propan-2-yl 3-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111888313
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934187
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973740
1-tert-butyl-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110965711

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate (CID 111973770) is propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate is CCN/C(=N\CCC(=O)OC(C)C)NCCc1c[nH]c2cc(C)ccc12.
What is the InChIKey of propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate?
The InChIKey is BREAVDZRXDRIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-5-21-20(23-11-9-19(25)26-14(2)3)22-10-8-16-13-24-18-12-15(4)6-7-17(16)18/h6-7,12-14,24H,5,8-11H2,1-4H3,(H2,21,22,23).
What are the key properties of propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate?
propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate has a molecular weight of 358.49 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate is sourced from PubChem (CID 111973770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).