1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

C21H28IN5 — CID 109400928

IUPAC1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccncc1C)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C21H27N5.HI/c1-3-23-21(24-12-9-17-8-11-22-14-16(17)2)25-13-10-18-15-26-20-7-5-4-6-19(18)20;/h4-8,11,14-15,26H,3,9-10,12-13H2,1-2H3,(H2,23,24,25);1H
InChIKeyDCEIAXBGQXNSDR-UHFFFAOYSA-N
MW477.39 g/mol
LogP3.83
Rot. Bonds7

About 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109400928) has the molecular formula C21H28IN5 and a molecular weight of 477.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109400928
Molecular FormulaC21H28IN5
Molecular Weight477.39 g/mol
Exact Mass477.14
IUPAC Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccncc1C)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C21H27N5.HI/c1-3-23-21(24-12-9-17-8-11-22-14-16(17)2)25-13-10-18-15-26-20-7-5-4-6-19(18)20;/h4-8,11,14-15,26H,3,9-10,12-13H2,1-2H3,(H2,23,24,25);1H
InChIKeyDCEIAXBGQXNSDR-UHFFFAOYSA-N
XLogP3.83
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407300
1-ethyl-2-[2-(1H-indol-3-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110996306
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 110995564
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110996661
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide
CID 111833976
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110997457
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111509753
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 110995650
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111601939
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 110997416
1-ethyl-2-[2-(1H-indol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110996329

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109400928) is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccncc1C)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is DCEIAXBGQXNSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5.HI/c1-3-23-21(24-12-9-17-8-11-22-14-16(17)2)25-13-10-18-15-26-20-7-5-4-6-19(18)20;/h4-8,11,14-15,26H,3,9-10,12-13H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109400928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).