1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine

C21H26N4OS — CID 111676786

IUPAC1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(/NCC(=O)N1CCc2ccccc21)NCC(C)Sc1ccccc1
InChIInChI=1S/C21H26N4OS/c1-16(27-18-9-4-3-5-10-18)14-23-21(22-2)24-15-20(26)25-13-12-17-8-6-7-11-19(17)25/h3-11,16H,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyDSHQONMEDUSQBF-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.92
Rot. Bonds6

About 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111676786) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111676786
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(/NCC(=O)N1CCc2ccccc21)NCC(C)Sc1ccccc1
InChIInChI=1S/C21H26N4OS/c1-16(27-18-9-4-3-5-10-18)14-23-21(22-2)24-15-20(26)25-13-12-17-8-6-7-11-19(17)25/h3-11,16H,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyDSHQONMEDUSQBF-UHFFFAOYSA-N
XLogP2.92
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.92
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'}

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Related Compounds

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]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557265
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]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941750
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-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111560368
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-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258434
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111970715
(2R)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194966
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine
CID 111846397

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine (CID 111676786) is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine is C/N=C(/NCC(=O)N1CCc2ccccc21)NCC(C)Sc1ccccc1.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is DSHQONMEDUSQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-16(27-18-9-4-3-5-10-18)14-23-21(22-2)24-15-20(26)25-13-12-17-8-6-7-11-19(17)25/h3-11,16H,12-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 382.53 g/mol, XLogP of 2.92, 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-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111676786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).