6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione

C13H13FN2O4S — CID 80728735

IUPAC6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione
SMILESCN(c1cc2c(cc1F)C(=O)C(=O)N2)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13FN2O4S/c1-16(7-2-3-21(19,20)6-7)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7H,2-3,6H2,1H3,(H,15,17,18)
InChIKeyDPKNVYZESPMPEH-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.58
Rot. Bonds2

About 6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione

6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione (PubChem CID 80728735) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione
PubChem CID80728735
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione
SMILESCN(c1cc2c(cc1F)C(=O)C(=O)N2)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13FN2O4S/c1-16(7-2-3-21(19,20)6-7)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7H,2-3,6H2,1H3,(H,15,17,18)
InChIKeyDPKNVYZESPMPEH-UHFFFAOYSA-N
XLogP0.58
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione (CID 80728735) is 6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione is CN(c1cc2c(cc1F)C(=O)C(=O)N2)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione?
The InChIKey is DPKNVYZESPMPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-16(7-2-3-21(19,20)6-7)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7H,2-3,6H2,1H3,(H,15,17,18).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione?
6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione has a molecular weight of 312.32 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluoro-1H-indole-2,3-dione is sourced from PubChem (CID 80728735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).