1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C17H25IN4O — CID 111139660

IUPAC1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)NCC1CCCO1.I
InChIInChI=1S/C17H24N4O.HI/c1-2-18-17(20-12-15-7-5-9-22-15)19-11-14-10-13-6-3-4-8-16(13)21-14;/h3-4,6,8,10,15,21H,2,5,7,9,11-12H2,1H3,(H2,18,19,20);1H
InChIKeyDTVVWBLACBZKIB-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.02
Rot. Bonds5

About 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111139660) has the molecular formula C17H25IN4O and a molecular weight of 428.32 g/mol. Its IUPAC name is 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111139660
Molecular FormulaC17H25IN4O
Molecular Weight428.32 g/mol
Exact Mass428.11
IUPAC Name1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)NCC1CCCO1.I
InChIInChI=1S/C17H24N4O.HI/c1-2-18-17(20-12-15-7-5-9-22-15)19-11-14-10-13-6-3-4-8-16(13)21-14;/h3-4,6,8,10,15,21H,2,5,7,9,11-12H2,1H3,(H2,18,19,20);1H
InChIKeyDTVVWBLACBZKIB-UHFFFAOYSA-N
XLogP3.02
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.02
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide
CID 111260908
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
1-cyclopentyl-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine
CID 110990559
1-ethyl-2-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137534
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139972
2-[[[2-(1H-indol-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034920
1-ethyl-2-(1H-indol-2-ylmethyl)-3-propan-2-ylguanidine
CID 111126946
1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111139862
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136643
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139959
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948477
N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111384718

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111139660) is 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc2ccccc2[nH]1)NCC1CCCO1.I.
What is the InChIKey of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is DTVVWBLACBZKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O.HI/c1-2-18-17(20-12-15-7-5-9-22-15)19-11-14-10-13-6-3-4-8-16(13)21-14;/h3-4,6,8,10,15,21H,2,5,7,9,11-12H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 428.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111139660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).