1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine

C23H32N4O3S — CID 111641360

IUPAC1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C23H32N4O3S/c1-18(19-8-10-21(30-3)11-9-19)12-14-25-23(24-2)26-15-17-31(28,29)27-16-13-20-6-4-5-7-22(20)27/h4-11,18H,12-17H2,1-3H3,(H2,24,25,26)
InChIKeyVIWXPMGGNXQOFH-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.75
Rot. Bonds9

About 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine (PubChem CID 111641360) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
PubChem CID111641360
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C23H32N4O3S/c1-18(19-8-10-21(30-3)11-9-19)12-14-25-23(24-2)26-15-17-31(28,29)27-16-13-20-6-4-5-7-22(20)27/h4-11,18H,12-17H2,1-3H3,(H2,24,25,26)
InChIKeyVIWXPMGGNXQOFH-UHFFFAOYSA-N
XLogP2.75
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ylsulfonyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217703
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641159
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635607
1-[2-(methanesulfonamido)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641126
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111214876
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
CID 110998093
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609431
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
CID 111209434
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356670
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine;hydroiodide
CID 110998092
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194033

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine (CID 111641360) is 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine is C/N=C(\NCCC(C)c1ccc(OC)cc1)NCCS(=O)(=O)N1CCc2ccccc21.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The InChIKey is VIWXPMGGNXQOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-18(19-8-10-21(30-3)11-9-19)12-14-25-23(24-2)26-15-17-31(28,29)27-16-13-20-6-4-5-7-22(20)27/h4-11,18H,12-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine has a molecular weight of 444.60 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine is sourced from PubChem (CID 111641360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).