1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine

C21H30N6 — CID 111973968

IUPAC1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1cnn(C)c1)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C21H30N6/c1-4-22-21(23-10-5-6-17-13-26-27(3)15-17)24-11-9-18-14-25-20-12-16(2)7-8-19(18)20/h7-8,12-15,25H,4-6,9-11H2,1-3H3,(H2,22,23,24)
InChIKeyUTBUIWAFNJSBRG-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.94
Rot. Bonds8

About 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine

1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111973968) has the molecular formula C21H30N6 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111973968
Molecular FormulaC21H30N6
Molecular Weight366.51 g/mol
Exact Mass366.25
IUPAC Name1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1cnn(C)c1)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C21H30N6/c1-4-22-21(23-10-5-6-17-13-26-27(3)15-17)24-11-9-18-14-25-20-12-16(2)7-8-19(18)20/h7-8,12-15,25H,4-6,9-11H2,1-3H3,(H2,22,23,24)
InChIKeyUTBUIWAFNJSBRG-UHFFFAOYSA-N
XLogP2.94
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.94
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

1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972212
2-(3-ethoxypropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111222952
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111393009
methyl 5-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]pentanoate
CID 111973824
1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 86777200
N-cyclopropyl-4-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide
CID 111974360
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-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934187
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111388347
propan-2-yl 3-[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]propanoate
CID 111973770
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973740
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974271

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111973968) is 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine is CCN/C(=N\CCCc1cnn(C)c1)NCCc1c[nH]c2cc(C)ccc12.
What is the InChIKey of 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is UTBUIWAFNJSBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6/c1-4-22-21(23-10-5-6-17-13-26-27(3)15-17)24-11-9-18-14-25-20-12-16(2)7-8-19(18)20/h7-8,12-15,25H,4-6,9-11H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 366.51 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111973968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).