5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H23FN4O4S — CID 168884409

IUPAC5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCC(C)CNC[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1
InChIInChI=1S/C16H23FN4O4S/c1-3-9(2)6-18-7-10-4-11-12(19-10)5-13(22)16(15(11)17)21-8-14(23)20-26(21,24)25/h5,9-10,18-19,22H,3-4,6-8H2,1-2H3,(H,20,23)/t9?,10-/m1/s1
InChIKeyGTIAQCMVULKGSP-QVDQXJPCSA-N
MW386.45 g/mol
LogP0.68
Rot. Bonds6

About 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884409) has the molecular formula C16H23FN4O4S and a molecular weight of 386.45 g/mol. Its IUPAC name is 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884409
Molecular FormulaC16H23FN4O4S
Molecular Weight386.45 g/mol
Exact Mass386.14
IUPAC Name5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCC(C)CNC[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1
InChIInChI=1S/C16H23FN4O4S/c1-3-9(2)6-18-7-10-4-11-12(19-10)5-13(22)16(15(11)17)21-8-14(23)20-26(21,24)25/h5,9-10,18-19,22H,3-4,6-8H2,1-2H3,(H,20,23)/t9?,10-/m1/s1
InChIKeyGTIAQCMVULKGSP-QVDQXJPCSA-N
XLogP0.68
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884409) is 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCC(C)CNC[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1.
What is the InChIKey of 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is GTIAQCMVULKGSP-QVDQXJPCSA-N. The full InChI is InChI=1S/C16H23FN4O4S/c1-3-9(2)6-18-7-10-4-11-12(19-10)5-13(22)16(15(11)17)21-8-14(23)20-26(21,24)25/h5,9-10,18-19,22H,3-4,6-8H2,1-2H3,(H,20,23)/t9?,10-/m1/s1.
What are the key properties of 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 386.45 g/mol, XLogP of 0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-fluoro-6-hydroxy-2-[(2-methylbutylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).