N-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride

C16H22ClN3S — CID 21397059

IUPACN-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride
SMILESCN1CCC/C1=N/CCCSc1c[nH]c2ccccc12.Cl
InChIInChI=1S/C16H21N3S.ClH/c1-19-10-4-8-16(19)17-9-5-11-20-15-12-18-14-7-3-2-6-13(14)15;/h2-3,6-7,12,18H,4-5,8-11H2,1H3;1H/b17-16-;
InChIKeyNFXNENDXAMVVOF-XYJRJTJESA-N
MW323.89 g/mol
LogP4.20
Rot. Bonds5

About N-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride

N-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride (PubChem CID 21397059) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is N-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride.

Molecular Properties

Compound NameN-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride
PubChem CID21397059
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC NameN-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride
SMILESCN1CCC/C1=N/CCCSc1c[nH]c2ccccc12.Cl
InChIInChI=1S/C16H21N3S.ClH/c1-19-10-4-8-16(19)17-9-5-11-20-15-12-18-14-7-3-2-6-13(14)15;/h2-3,6-7,12,18H,4-5,8-11H2,1H3;1H/b17-16-;
InChIKeyNFXNENDXAMVVOF-XYJRJTJESA-N
XLogP4.20
TPSA31.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine
CID 21397077
3-[3-(1-methylsilinan-1-yl)propylsulfanyl]-1H-indole
CID 71417860
cyclohexyl sulfamate;N-[2-(1-ethylindol-3-yl)sulfanylethyl]-1-methylpyrrolidin-2-imine
CID 88821684
2-(1H-indol-3-yl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 51956796
3-[(4-methylphenyl)methylsulfanyl]-1H-indole
CID 43949394
N-[2-(1H-indol-3-ylsulfanyl)ethyl]-2-phenylacetamide
CID 2156352
1-[1H-indol-3-yl-(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 71469809
3-methoxysulfanyl-1H-indole
CID 141186328
1-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-(1-methylindol-3-yl)urea
CID 18582332
3-(1-phenylethylsulfanyl)-1H-indole
CID 43949396
3-(1-methylpiperidin-4-yl)-1H-indole;dihydrochloride
CID 174560357
1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111753247

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride?
The IUPAC name of N-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride (CID 21397059) is N-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride.
What is the SMILES notation for N-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride?
The canonical SMILES for N-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride is CN1CCC/C1=N/CCCSc1c[nH]c2ccccc12.Cl.
What is the InChIKey of N-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride?
The InChIKey is NFXNENDXAMVVOF-XYJRJTJESA-N. The full InChI is InChI=1S/C16H21N3S.ClH/c1-19-10-4-8-16(19)17-9-5-11-20-15-12-18-14-7-3-2-6-13(14)15;/h2-3,6-7,12,18H,4-5,8-11H2,1H3;1H/b17-16-;.
What are the key properties of N-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride?
N-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride has a molecular weight of 323.89 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-ylsulfanyl)propyl]-1-methylpyrrolidin-2-imine;hydrochloride is sourced from PubChem (CID 21397059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).