ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

C20H31IN4O4S — CID 110993328

IUPACethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N\C)NCCS(=O)(=O)N2CCc3ccccc32)C1.I
InChIInChI=1S/C20H30N4O4S.HI/c1-3-28-19(25)17-8-6-12-23(15-17)20(21-2)22-11-14-29(26,27)24-13-10-16-7-4-5-9-18(16)24;/h4-5,7,9,17H,3,6,8,10-15H2,1-2H3,(H,21,22);1H
InChIKeyCOONAFBKWHSCOE-UHFFFAOYSA-N
MW550.46 g/mol
LogP1.85
Rot. Bonds6

About ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993328) has the molecular formula C20H31IN4O4S and a molecular weight of 550.46 g/mol. Its IUPAC name is ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993328
Molecular FormulaC20H31IN4O4S
Molecular Weight550.46 g/mol
Exact Mass550.11
IUPAC Nameethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N\C)NCCS(=O)(=O)N2CCc3ccccc32)C1.I
InChIInChI=1S/C20H30N4O4S.HI/c1-3-28-19(25)17-8-6-12-23(15-17)20(21-2)22-11-14-29(26,27)24-13-10-16-7-4-5-9-18(16)24;/h4-5,7,9,17H,3,6,8,10-15H2,1-2H3,(H,21,22);1H
InChIKeyCOONAFBKWHSCOE-UHFFFAOYSA-N
XLogP1.85
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994481
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-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946559
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561
ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994482
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184960
ethyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995074
ethyl 1-[N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994952
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725859
ethyl 1-[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994785
ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994510

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993328) is ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N\C)NCCS(=O)(=O)N2CCc3ccccc32)C1.I.
What is the InChIKey of ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is COONAFBKWHSCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S.HI/c1-3-28-19(25)17-8-6-12-23(15-17)20(21-2)22-11-14-29(26,27)24-13-10-16-7-4-5-9-18(16)24;/h4-5,7,9,17H,3,6,8,10-15H2,1-2H3,(H,21,22);1H.
What are the key properties of ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 550.46 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).