5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione

C18H16N2O4S — CID 42618287

IUPAC5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIInChI=1S/C18H16N2O4S/c21-17-15-11-14(25(23,24)19-9-4-10-19)7-8-16(15)20(18(17)22)12-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12H2
InChIKeyHPLZVLGCPPHPFD-UHFFFAOYSA-N
MW356.40 g/mol
LogP1.81
Rot. Bonds4

About 5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione

5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione (PubChem CID 42618287) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione.

Molecular Properties

Compound Name5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione
PubChem CID42618287
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIInChI=1S/C18H16N2O4S/c21-17-15-11-14(25(23,24)19-9-4-10-19)7-8-16(15)20(18(17)22)12-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12H2
InChIKeyHPLZVLGCPPHPFD-UHFFFAOYSA-N
XLogP1.81
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione?
The IUPAC name of 5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione (CID 42618287) is 5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione.
What is the SMILES notation for 5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione?
The canonical SMILES for 5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione is O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21.
What is the InChIKey of 5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione?
The InChIKey is HPLZVLGCPPHPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-17-15-11-14(25(23,24)19-9-4-10-19)7-8-16(15)20(18(17)22)12-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12H2.
What are the key properties of 5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione?
5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione has a molecular weight of 356.40 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-ylsulfonyl)-1-benzylindole-2,3-dione is sourced from PubChem (CID 42618287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).