1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine

C16H21N3S — CID 13089145

IUPAC1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine
SMILESCc1[nH]c2ccccc2c1SCC/N=C1/CCCN1C
InChIInChI=1S/C16H21N3S/c1-12-16(13-6-3-4-7-14(13)18-12)20-11-9-17-15-8-5-10-19(15)2/h3-4,6-7,18H,5,8-11H2,1-2H3/b17-15-
InChIKeyXGNLIUMFTNNCDN-ICFOKQHNSA-N
MW287.43 g/mol
LogP3.69
Rot. Bonds4

About 1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine

1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine (PubChem CID 13089145) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine.

Molecular Properties

Compound Name1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine
PubChem CID13089145
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine
SMILESCc1[nH]c2ccccc2c1SCC/N=C1/CCCN1C
InChIInChI=1S/C16H21N3S/c1-12-16(13-6-3-4-7-14(13)18-12)20-11-9-17-15-8-5-10-19(15)2/h3-4,6-7,18H,5,8-11H2,1-2H3/b17-15-
InChIKeyXGNLIUMFTNNCDN-ICFOKQHNSA-N
XLogP3.69
TPSA31.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine?
The IUPAC name of 1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine (CID 13089145) is 1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine.
What is the SMILES notation for 1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine?
The canonical SMILES for 1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine is Cc1[nH]c2ccccc2c1SCC/N=C1/CCCN1C.
What is the InChIKey of 1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine?
The InChIKey is XGNLIUMFTNNCDN-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H21N3S/c1-12-16(13-6-3-4-7-14(13)18-12)20-11-9-17-15-8-5-10-19(15)2/h3-4,6-7,18H,5,8-11H2,1-2H3/b17-15-.
What are the key properties of 1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine?
1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine has a molecular weight of 287.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine is sourced from PubChem (CID 13089145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).