2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C17H26IN7 — CID 111707776

IUPAC2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1c2ccccc2CC1C)NCc1ncnn1C.I
InChIInChI=1S/C17H25N7.HI/c1-13-10-14-6-4-5-7-15(14)24(13)9-8-19-17(18-2)20-11-16-21-12-22-23(16)3;/h4-7,12-13H,8-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyBUDZZCWLVHHAHH-UHFFFAOYSA-N
MW455.35 g/mol
LogP1.55
Rot. Bonds5

About 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111707776) has the molecular formula C17H26IN7 and a molecular weight of 455.35 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111707776
Molecular FormulaC17H26IN7
Molecular Weight455.35 g/mol
Exact Mass455.13
IUPAC Name2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1c2ccccc2CC1C)NCc1ncnn1C.I
InChIInChI=1S/C17H25N7.HI/c1-13-10-14-6-4-5-7-15(14)24(13)9-8-19-17(18-2)20-11-16-21-12-22-23(16)3;/h4-7,12-13H,8-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyBUDZZCWLVHHAHH-UHFFFAOYSA-N
XLogP1.55
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707777
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014340
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587191
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345353
N,N-dimethyl-4-[[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]methyl]benzamide
CID 111873991
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
CID 111202882
N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111706962
1-(2-cyclohexylethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111704983
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706584
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111705969
1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705594
1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 84587047

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111707776) is 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCN1c2ccccc2CC1C)NCc1ncnn1C.I.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is BUDZZCWLVHHAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7.HI/c1-13-10-14-6-4-5-7-15(14)24(13)9-8-19-17(18-2)20-11-16-21-12-22-23(16)3;/h4-7,12-13H,8-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 455.35 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111707776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).