1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

C17H27IN4O — CID 111002184

IUPAC1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCc2ccccc21)NC(C)C(C)C.I
InChIInChI=1S/C17H26N4O.HI/c1-12(2)13(3)20-17(18-4)19-11-16(22)21-10-9-14-7-5-6-8-15(14)21;/h5-8,12-13H,9-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyQYNKZNBFINCLMA-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.40
Rot. Bonds4

About 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111002184) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111002184
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCc2ccccc21)NC(C)C(C)C.I
InChIInChI=1S/C17H26N4O.HI/c1-12(2)13(3)20-17(18-4)19-11-16(22)21-10-9-14-7-5-6-8-15(14)21;/h5-8,12-13H,9-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyQYNKZNBFINCLMA-UHFFFAOYSA-N
XLogP2.40
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
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-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402642
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine
CID 111827403
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676786
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941750
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258434
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378218
tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885815
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691721
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]propanamide
CID 47413298
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine
CID 119141562
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899575
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557265

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111002184) is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is C/N=C(/NCC(=O)N1CCc2ccccc21)NC(C)C(C)C.I.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is QYNKZNBFINCLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-12(2)13(3)20-17(18-4)19-11-16(22)21-10-9-14-7-5-6-8-15(14)21;/h5-8,12-13H,9-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111002184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).