2-(1H-indol-2-ylmethyl)-1-propylguanidine

C13H18N4 — CID 111087878

IUPAC2-(1H-indol-2-ylmethyl)-1-propylguanidine
SMILESCCCN/C(N)=N/Cc1cc2ccccc2[nH]1
InChIInChI=1S/C13H18N4/c1-2-7-15-13(14)16-9-11-8-10-5-3-4-6-12(10)17-11/h3-6,8,17H,2,7,9H2,1H3,(H3,14,15,16)
InChIKeyWWOURQZVJGWCJL-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.98
Rot. Bonds4

About 2-(1H-indol-2-ylmethyl)-1-propylguanidine

2-(1H-indol-2-ylmethyl)-1-propylguanidine (PubChem CID 111087878) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(1H-indol-2-ylmethyl)-1-propylguanidine.

Molecular Properties

Compound Name2-(1H-indol-2-ylmethyl)-1-propylguanidine
PubChem CID111087878
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-(1H-indol-2-ylmethyl)-1-propylguanidine
SMILESCCCN/C(N)=N/Cc1cc2ccccc2[nH]1
InChIInChI=1S/C13H18N4/c1-2-7-15-13(14)16-9-11-8-10-5-3-4-6-12(10)17-11/h3-6,8,17H,2,7,9H2,1H3,(H3,14,15,16)
InChIKeyWWOURQZVJGWCJL-UHFFFAOYSA-N
XLogP1.98
TPSA66.20 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-(cyclobutylmethyl)-2-(1H-indol-2-ylmethyl)guanidine
CID 111087928
1-(2,6-diethylphenyl)-2-(1H-indol-2-ylmethyl)guanidine
CID 111087898
1-cyclohexyl-2-(1H-indol-2-ylmethyl)guanidine
CID 111087874
2-(1H-indol-2-ylmethyl)-1,1,3,3-tetramethylguanidine
CID 111087914
1-(2,3-dihydro-1H-inden-5-yl)-2-(1H-indol-2-ylmethyl)guanidine
CID 111087924
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473466
N-ethyl-N'-(1H-indol-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 110955580
2-[(2-bromophenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912322
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine
CID 111247251
2-[(2-methylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912166
2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365316
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234994

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-2-ylmethyl)-1-propylguanidine?
The IUPAC name of 2-(1H-indol-2-ylmethyl)-1-propylguanidine (CID 111087878) is 2-(1H-indol-2-ylmethyl)-1-propylguanidine.
What is the SMILES notation for 2-(1H-indol-2-ylmethyl)-1-propylguanidine?
The canonical SMILES for 2-(1H-indol-2-ylmethyl)-1-propylguanidine is CCCN/C(N)=N/Cc1cc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-indol-2-ylmethyl)-1-propylguanidine?
The InChIKey is WWOURQZVJGWCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-2-7-15-13(14)16-9-11-8-10-5-3-4-6-12(10)17-11/h3-6,8,17H,2,7,9H2,1H3,(H3,14,15,16).
What are the key properties of 2-(1H-indol-2-ylmethyl)-1-propylguanidine?
2-(1H-indol-2-ylmethyl)-1-propylguanidine has a molecular weight of 230.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-2-ylmethyl)-1-propylguanidine is sourced from PubChem (CID 111087878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).