1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide

C21H30IN7 — CID 111840953

IUPAC1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCc1nnc(C/N=C(\NCCc2c[nH]c3ccccc23)NC2CCCC2)n1C.I
InChIInChI=1S/C21H29N7.HI/c1-15-26-27-20(28(15)2)14-24-21(25-17-7-3-4-8-17)22-12-11-16-13-23-19-10-6-5-9-18(16)19;/h5-6,9-10,13,17,23H,3-4,7-8,11-12,14H2,1-2H3,(H2,22,24,25);1H
InChIKeyJISUZBDEPRECDG-UHFFFAOYSA-N
MW507.42 g/mol
LogP3.44
Rot. Bonds6

About 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111840953) has the molecular formula C21H30IN7 and a molecular weight of 507.42 g/mol. Its IUPAC name is 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111840953
Molecular FormulaC21H30IN7
Molecular Weight507.42 g/mol
Exact Mass507.16
IUPAC Name1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCc1nnc(C/N=C(\NCCc2c[nH]c3ccccc23)NC2CCCC2)n1C.I
InChIInChI=1S/C21H29N7.HI/c1-15-26-27-20(28(15)2)14-24-21(25-17-7-3-4-8-17)22-12-11-16-13-23-19-10-6-5-9-18(16)19;/h5-6,9-10,13,17,23H,3-4,7-8,11-12,14H2,1-2H3,(H2,22,24,25);1H
InChIKeyJISUZBDEPRECDG-UHFFFAOYSA-N
XLogP3.44
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199915
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111841410
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295864
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603257
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 111491774
1-cyclopentyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111841472
1-cyclopentyl-3-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111841543
1-cyclopentyl-3-ethyl-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110990949
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111495747
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110990909
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine
CID 111342123
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018200

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111840953) is 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide is Cc1nnc(C/N=C(\NCCc2c[nH]c3ccccc23)NC2CCCC2)n1C.I.
What is the InChIKey of 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is JISUZBDEPRECDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7.HI/c1-15-26-27-20(28(15)2)14-24-21(25-17-7-3-4-8-17)22-12-11-16-13-23-19-10-6-5-9-18(16)19;/h5-6,9-10,13,17,23H,3-4,7-8,11-12,14H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111840953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).