4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one

C23H19N3OS — CID 87450999

IUPAC4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one
SMILESO=C1NC(=S)C(c2cn3c4c(cccc24)CCC3)C1c1c[nH]c2ccccc12
InChIInChI=1S/C23H19N3OS/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)
InChIKeyWEEONSHNGFDWOM-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.39
Rot. Bonds2

About 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one (PubChem CID 87450999) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one.

Molecular Properties

Compound Name4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one
PubChem CID87450999
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Name4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one
SMILESO=C1NC(=S)C(c2cn3c4c(cccc24)CCC3)C1c1c[nH]c2ccccc12
InChIInChI=1S/C23H19N3OS/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)
InChIKeyWEEONSHNGFDWOM-UHFFFAOYSA-N
XLogP4.39
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one 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 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one?
The IUPAC name of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one (CID 87450999) is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one.
What is the SMILES notation for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one?
The canonical SMILES for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one is O=C1NC(=S)C(c2cn3c4c(cccc24)CCC3)C1c1c[nH]c2ccccc12.
What is the InChIKey of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one?
The InChIKey is WEEONSHNGFDWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28).
What are the key properties of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one?
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one has a molecular weight of 385.49 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one is sourced from PubChem (CID 87450999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).