2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate

C13H16N2O2S — CID 86799226

IUPAC2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCSC1=Nc2ccccc2C1
InChIInChI=1S/C13H16N2O2S/c1-15(2)13(16)17-7-8-18-12-9-10-5-3-4-6-11(10)14-12/h3-6H,7-9H2,1-2H3
InChIKeyOMYGZXCUKVAKHS-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.70
Rot. Bonds3

About 2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate

2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate (PubChem CID 86799226) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate
PubChem CID86799226
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCSC1=Nc2ccccc2C1
InChIInChI=1S/C13H16N2O2S/c1-15(2)13(16)17-7-8-18-12-9-10-5-3-4-6-11(10)14-12/h3-6H,7-9H2,1-2H3
InChIKeyOMYGZXCUKVAKHS-UHFFFAOYSA-N
XLogP2.70
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate?
The IUPAC name of 2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate (CID 86799226) is 2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate.
What is the SMILES notation for 2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate?
The canonical SMILES for 2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate is CN(C)C(=O)OCCSC1=Nc2ccccc2C1.
What is the InChIKey of 2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate?
The InChIKey is OMYGZXCUKVAKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-15(2)13(16)17-7-8-18-12-9-10-5-3-4-6-11(10)14-12/h3-6H,7-9H2,1-2H3.
What are the key properties of 2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate?
2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate has a molecular weight of 264.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate is sourced from PubChem (CID 86799226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).