N-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide

C13H16N2OS — CID 2068185

IUPACN-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide
SMILESCCC(=O)NCCSc1c[nH]c2ccccc12
InChIInChI=1S/C13H16N2OS/c1-2-13(16)14-7-8-17-12-9-15-11-6-4-3-5-10(11)12/h3-6,9,15H,2,7-8H2,1H3,(H,14,16)
InChIKeyYTBRZKAOHUJNPO-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.79
Rot. Bonds5

About N-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide

N-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide (PubChem CID 2068185) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide
PubChem CID2068185
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide
SMILESCCC(=O)NCCSc1c[nH]c2ccccc12
InChIInChI=1S/C13H16N2OS/c1-2-13(16)14-7-8-17-12-9-15-11-6-4-3-5-10(11)12/h3-6,9,15H,2,7-8H2,1H3,(H,14,16)
InChIKeyYTBRZKAOHUJNPO-UHFFFAOYSA-N
XLogP2.79
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide?
The IUPAC name of N-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide (CID 2068185) is N-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide.
What is the SMILES notation for N-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide?
The canonical SMILES for N-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide is CCC(=O)NCCSc1c[nH]c2ccccc12.
What is the InChIKey of N-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide?
The InChIKey is YTBRZKAOHUJNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-13(16)14-7-8-17-12-9-15-11-6-4-3-5-10(11)12/h3-6,9,15H,2,7-8H2,1H3,(H,14,16).
What are the key properties of N-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide?
N-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide has a molecular weight of 248.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-ylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 2068185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).