3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione

C22H15N3O4S — CID 22556849

IUPAC3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)S(=O)(=O)CC3)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C22H15N3O4S/c26-21-18(14-10-23-16-6-2-1-4-12(14)16)19(22(27)24-21)15-11-25-8-9-30(28,29)17-7-3-5-13(15)20(17)25/h1-7,10-11,23H,8-9H2,(H,24,26,27)
InChIKeyLVYATUQCBFKPEO-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.48
Rot. Bonds2

About 3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22556849) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22556849
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC Name3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)S(=O)(=O)CC3)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C22H15N3O4S/c26-21-18(14-10-23-16-6-2-1-4-12(14)16)19(22(27)24-21)15-11-25-8-9-30(28,29)17-7-3-5-13(15)20(17)25/h1-7,10-11,23H,8-9H2,(H,24,26,27)
InChIKeyLVYATUQCBFKPEO-UHFFFAOYSA-N
XLogP2.48
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22556849) is 3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cn3c4c(cccc24)S(=O)(=O)CC3)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is LVYATUQCBFKPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c26-21-18(14-10-23-16-6-2-1-4-12(14)16)19(22(27)24-21)15-11-25-8-9-30(28,29)17-7-3-5-13(15)20(17)25/h1-7,10-11,23H,8-9H2,(H,24,26,27).
What are the key properties of 3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 417.45 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22556849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).