N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C20H31N5O3S — CID 111725859

IUPACN-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C20H31N5O3S/c1-21-20(24-9-7-18(16-24)23-11-13-28-14-12-23)22-8-15-29(26,27)25-10-6-17-4-2-3-5-19(17)25/h2-5,18H,6-16H2,1H3,(H,21,22)
InChIKeyQDWMYYHBTCPTJT-UHFFFAOYSA-N
MW421.57 g/mol
LogP0.36
Rot. Bonds5

About N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111725859) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111725859
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC NameN-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C20H31N5O3S/c1-21-20(24-9-7-18(16-24)23-11-13-28-14-12-23)22-8-15-29(26,27)25-10-6-17-4-2-3-5-19(17)25/h2-5,18H,6-16H2,1H3,(H,21,22)
InChIKeyQDWMYYHBTCPTJT-UHFFFAOYSA-N
XLogP0.36
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 50.36
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'}

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Related Compounds

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
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184960
ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993328
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-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726338
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489860
N'-methyl-3-morpholin-4-yl-N-(2-phenoxyethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111727060
N'-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726280
N'-methyl-3-morpholin-4-yl-N-(3-phenoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111726296
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910749

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111725859) is N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is C/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is QDWMYYHBTCPTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-21-20(24-9-7-18(16-24)23-11-13-28-14-12-23)22-8-15-29(26,27)25-10-6-17-4-2-3-5-19(17)25/h2-5,18H,6-16H2,1H3,(H,21,22).
What are the key properties of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 421.57 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 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]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111725859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).