1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

C21H27N5 — CID 111835793

IUPAC1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCc1cccc2c(CCN/C(=N/C)NCCc3ccccn3)c[nH]c12
InChIInChI=1S/C21H27N5/c1-3-16-7-6-9-19-17(15-26-20(16)19)10-13-24-21(22-2)25-14-11-18-8-4-5-12-23-18/h4-9,12,15,26H,3,10-11,13-14H2,1-2H3,(H2,22,24,25)
InChIKeyUXXLMQJIPBDWHQ-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.08
Rot. Bonds7

About 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111835793) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111835793
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCc1cccc2c(CCN/C(=N/C)NCCc3ccccn3)c[nH]c12
InChIInChI=1S/C21H27N5/c1-3-16-7-6-9-19-17(15-26-20(16)19)10-13-24-21(22-2)25-14-11-18-8-4-5-12-23-18/h4-9,12,15,26H,3,10-11,13-14H2,1-2H3,(H2,22,24,25)
InChIKeyUXXLMQJIPBDWHQ-UHFFFAOYSA-N
XLogP3.08
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.08
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'}

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Related Compounds

1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111835579
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407356
2-methyl-1-(naphthalen-1-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111192120
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837140
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111840154
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981321
2-methyl-1-(2-pyridin-2-ylethyl)-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111193893
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109396733
N-[2-(7-ethyl-1H-indol-3-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111117711
1-[2-(diethylamino)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191845
N-[2-(7-ethyl-1H-indol-3-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111117710
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191363

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111835793) is 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is CCc1cccc2c(CCN/C(=N/C)NCCc3ccccn3)c[nH]c12.
What is the InChIKey of 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is UXXLMQJIPBDWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-3-16-7-6-9-19-17(15-26-20(16)19)10-13-24-21(22-2)25-14-11-18-8-4-5-12-23-18/h4-9,12,15,26H,3,10-11,13-14H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 349.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111835793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).