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

C22H27IN4OS — CID 111557265

IUPAC1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCc2ccccc21)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C22H26N4OS.HI/c1-23-21(25-16-22(12-13-22)28-18-8-3-2-4-9-18)24-15-20(27)26-14-11-17-7-5-6-10-19(17)26;/h2-10H,11-16H2,1H3,(H2,23,24,25);1H
InChIKeyRRIZWFCOWZVTPY-UHFFFAOYSA-N
MW522.46 g/mol
LogP3.68
Rot. Bonds6

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

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111557265) has the molecular formula C22H27IN4OS and a molecular weight of 522.46 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111557265
Molecular FormulaC22H27IN4OS
Molecular Weight522.46 g/mol
Exact Mass522.10
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCc2ccccc21)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C22H26N4OS.HI/c1-23-21(25-16-22(12-13-22)28-18-8-3-2-4-9-18)24-15-20(27)26-14-11-17-7-5-6-10-19(17)26;/h2-10H,11-16H2,1H3,(H2,23,24,25);1H
InChIKeyRRIZWFCOWZVTPY-UHFFFAOYSA-N
XLogP3.68
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676786
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856429
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002184
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
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899575
tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885815
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402642
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201391
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243413
propan-2-yl 3-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111557261
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine
CID 119141562

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (CID 111557265) is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(/NCC(=O)N1CCc2ccccc21)NCC1(Sc2ccccc2)CC1.I.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is RRIZWFCOWZVTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS.HI/c1-23-21(25-16-22(12-13-22)28-18-8-3-2-4-9-18)24-15-20(27)26-14-11-17-7-5-6-10-19(17)26;/h2-10H,11-16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 522.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111557265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).