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

C15H21FN4O4S — CID 168884352

IUPAC5-[(2R)-2-(butylaminomethyl)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCCCNC[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1
InChIInChI=1S/C15H21FN4O4S/c1-2-3-4-17-7-9-5-10-11(18-9)6-12(21)15(14(10)16)20-8-13(22)19-25(20,23)24/h6,9,17-18,21H,2-5,7-8H2,1H3,(H,19,22)/t9-/m1/s1
InChIKeyHZCMTWPMUIPMOD-SECBINFHSA-N
MW372.42 g/mol
LogP0.44
Rot. Bonds6

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

5-[(2R)-2-(butylaminomethyl)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884352) has the molecular formula C15H21FN4O4S and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-[(2R)-2-(butylaminomethyl)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(2R)-2-(butylaminomethyl)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884352
Molecular FormulaC15H21FN4O4S
Molecular Weight372.42 g/mol
Exact Mass372.13
IUPAC Name5-[(2R)-2-(butylaminomethyl)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCCCNC[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1
InChIInChI=1S/C15H21FN4O4S/c1-2-3-4-17-7-9-5-10-11(18-9)6-12(21)15(14(10)16)20-8-13(22)19-25(20,23)24/h6,9,17-18,21H,2-5,7-8H2,1H3,(H,19,22)/t9-/m1/s1
InChIKeyHZCMTWPMUIPMOD-SECBINFHSA-N
XLogP0.44
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(butylaminomethyl)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(2R)-2-(butylaminomethyl)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884352) is 5-[(2R)-2-(butylaminomethyl)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(2R)-2-(butylaminomethyl)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(2R)-2-(butylaminomethyl)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCCCNC[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)N1.
What is the InChIKey of 5-[(2R)-2-(butylaminomethyl)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is HZCMTWPMUIPMOD-SECBINFHSA-N. The full InChI is InChI=1S/C15H21FN4O4S/c1-2-3-4-17-7-9-5-10-11(18-9)6-12(21)15(14(10)16)20-8-13(22)19-25(20,23)24/h6,9,17-18,21H,2-5,7-8H2,1H3,(H,19,22)/t9-/m1/s1.
What are the key properties of 5-[(2R)-2-(butylaminomethyl)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(2R)-2-(butylaminomethyl)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 372.42 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(butylaminomethyl)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).