N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide

C16H10FN3O4 — CID 703979

IUPACN-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(F)cc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10FN3O4/c17-9-2-3-11-10(6-9)14(16(22)18-11)19-20-15(21)8-1-4-12-13(5-8)24-7-23-12/h1-6,18,22H,7H2/b20-19+
InChIKeyXEQPMVJQWZLOEH-FMQUCBEESA-N
MW327.27 g/mol
LogP3.67
Rot. Bonds2

About N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide

N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide (PubChem CID 703979) has the molecular formula C16H10FN3O4 and a molecular weight of 327.27 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide
PubChem CID703979
Molecular FormulaC16H10FN3O4
Molecular Weight327.27 g/mol
Exact Mass327.07
IUPAC NameN-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(F)cc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10FN3O4/c17-9-2-3-11-10(6-9)14(16(22)18-11)19-20-15(21)8-1-4-12-13(5-8)24-7-23-12/h1-6,18,22H,7H2/b20-19+
InChIKeyXEQPMVJQWZLOEH-FMQUCBEESA-N
XLogP3.67
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide (CID 703979) is N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide is O=C(/N=N/c1c(O)[nH]c2ccc(F)cc12)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XEQPMVJQWZLOEH-FMQUCBEESA-N. The full InChI is InChI=1S/C16H10FN3O4/c17-9-2-3-11-10(6-9)14(16(22)18-11)19-20-15(21)8-1-4-12-13(5-8)24-7-23-12/h1-6,18,22H,7H2/b20-19+.
What are the key properties of N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide?
N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 327.27 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 703979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).