1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone

C13H16N2OS — CID 90463958

IUPAC1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone
SMILESCC(=O)N1CCC2(CNc3ccc(S)cc32)C1
InChIInChI=1S/C13H16N2OS/c1-9(16)15-5-4-13(8-15)7-14-12-3-2-10(17)6-11(12)13/h2-3,6,14,17H,4-5,7-8H2,1H3
InChIKeyPCXWSIVKJQKDRZ-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.89
Rot. Bonds

About 1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone

1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone (PubChem CID 90463958) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone.

Molecular Properties

Compound Name1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone
PubChem CID90463958
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone
SMILESCC(=O)N1CCC2(CNc3ccc(S)cc32)C1
InChIInChI=1S/C13H16N2OS/c1-9(16)15-5-4-13(8-15)7-14-12-3-2-10(17)6-11(12)13/h2-3,6,14,17H,4-5,7-8H2,1H3
InChIKeyPCXWSIVKJQKDRZ-UHFFFAOYSA-N
XLogP1.89
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone 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-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone?
The IUPAC name of 1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone (CID 90463958) is 1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone.
What is the SMILES notation for 1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone?
The canonical SMILES for 1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone is CC(=O)N1CCC2(CNc3ccc(S)cc32)C1.
What is the InChIKey of 1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone?
The InChIKey is PCXWSIVKJQKDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9(16)15-5-4-13(8-15)7-14-12-3-2-10(17)6-11(12)13/h2-3,6,14,17H,4-5,7-8H2,1H3.
What are the key properties of 1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone?
1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone has a molecular weight of 248.35 g/mol, XLogP of 1.89, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-sulfanylspiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-yl)ethanone is sourced from PubChem (CID 90463958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).