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

C19H22N4S — CID 21397077

IUPAC1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine
SMILESCN1CCC/C1=N/CCSc1c(-c2cc[nH]c2)[nH]c2ccccc12
InChIInChI=1S/C19H22N4S/c1-23-11-4-7-17(23)21-10-12-24-19-15-5-2-3-6-16(15)22-18(19)14-8-9-20-13-14/h2-3,5-6,8-9,13,20,22H,4,7,10-12H2,1H3/b21-17-
InChIKeyJPAKIDNBJAOUHL-FXBPSFAMSA-N
MW338.48 g/mol
LogP4.38
Rot. Bonds5

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

1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine (PubChem CID 21397077) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine.

Molecular Properties

Compound Name1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine
PubChem CID21397077
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine
SMILESCN1CCC/C1=N/CCSc1c(-c2cc[nH]c2)[nH]c2ccccc12
InChIInChI=1S/C19H22N4S/c1-23-11-4-7-17(23)21-10-12-24-19-15-5-2-3-6-16(15)22-18(19)14-8-9-20-13-14/h2-3,5-6,8-9,13,20,22H,4,7,10-12H2,1H3/b21-17-
InChIKeyJPAKIDNBJAOUHL-FXBPSFAMSA-N
XLogP4.38
TPSA47.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine?
The IUPAC name of 1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine (CID 21397077) is 1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine.
What is the SMILES notation for 1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine?
The canonical SMILES for 1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine is CN1CCC/C1=N/CCSc1c(-c2cc[nH]c2)[nH]c2ccccc12.
What is the InChIKey of 1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine?
The InChIKey is JPAKIDNBJAOUHL-FXBPSFAMSA-N. The full InChI is InChI=1S/C19H22N4S/c1-23-11-4-7-17(23)21-10-12-24-19-15-5-2-3-6-16(15)22-18(19)14-8-9-20-13-14/h2-3,5-6,8-9,13,20,22H,4,7,10-12H2,1H3/b21-17-.
What are the key properties of 1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine?
1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine has a molecular weight of 338.48 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[[2-(1H-pyrrol-3-yl)-1H-indol-3-yl]sulfanyl]ethyl]pyrrolidin-2-imine is sourced from PubChem (CID 21397077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).