N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide

C22H29N5O3S — CID 111184960

IUPACN-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H29N5O3S/c1-23-22(26-15-13-25(14-16-26)20-8-4-5-9-21(20)28)24-11-17-31(29,30)27-12-10-18-6-2-3-7-19(18)27/h2-9,28H,10-17H2,1H3,(H,23,24)
InChIKeyLKXPLFGWGDOHLI-UHFFFAOYSA-N
MW443.57 g/mol
LogP1.48
Rot. Bonds5

About N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide

N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111184960) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111184960
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC NameN-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H29N5O3S/c1-23-22(26-15-13-25(14-16-26)20-8-4-5-9-21(20)28)24-11-17-31(29,30)27-12-10-18-6-2-3-7-19(18)27/h2-9,28H,10-17H2,1H3,(H,23,24)
InChIKeyLKXPLFGWGDOHLI-UHFFFAOYSA-N
XLogP1.48
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.48
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'}

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Related Compounds

N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946559
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444231
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263899
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109454257
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489860
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725859
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993328
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186409
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635607
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111184960) is N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is LKXPLFGWGDOHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-23-22(26-15-13-25(14-16-26)20-8-4-5-9-21(20)28)24-11-17-31(29,30)27-12-10-18-6-2-3-7-19(18)27/h2-9,28H,10-17H2,1H3,(H,23,24).
What are the key properties of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 443.57 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111184960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).