2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide

C21H20FN3O4 — CID 135673915

IUPAC2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide
SMILESCCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)Cc3ccc(F)cc3)cc2c1O
InChIInChI=1S/C21H20FN3O4/c1-2-3-10-25-20(28)16-9-6-14(12-17(16)21(25)29)19(27)24-23-18(26)11-13-4-7-15(22)8-5-13/h4-9,12,28-29H,2-3,10-11H2,1H3/b24-23+
InChIKeyUJRGSCWKNLFRLS-WCWDXBQESA-N
MW397.41 g/mol
LogP4.35
Rot. Bonds6

About 2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide

2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide (PubChem CID 135673915) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide
PubChem CID135673915
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide
SMILESCCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)Cc3ccc(F)cc3)cc2c1O
InChIInChI=1S/C21H20FN3O4/c1-2-3-10-25-20(28)16-9-6-14(12-17(16)21(25)29)19(27)24-23-18(26)11-13-4-7-15(22)8-5-13/h4-9,12,28-29H,2-3,10-11H2,1H3/b24-23+
InChIKeyUJRGSCWKNLFRLS-WCWDXBQESA-N
XLogP4.35
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.35
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 2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide (CID 135673915) is 2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide is CCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)Cc3ccc(F)cc3)cc2c1O.
What is the InChIKey of 2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide?
The InChIKey is UJRGSCWKNLFRLS-WCWDXBQESA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-2-3-10-25-20(28)16-9-6-14(12-17(16)21(25)29)19(27)24-23-18(26)11-13-4-7-15(22)8-5-13/h4-9,12,28-29H,2-3,10-11H2,1H3/b24-23+.
What are the key properties of 2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide?
2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[2-(4-fluorophenyl)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide is sourced from PubChem (CID 135673915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).