N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C21H16F2N4O2 — CID 135758945

IUPACN-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)/N=N/c2c(O)[nH]c3ccc(F)cc23)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H16F2N4O2/c1-11-9-16(12(2)27(11)15-6-3-13(22)4-7-15)20(28)26-25-19-17-10-14(23)5-8-18(17)24-21(19)29/h3-10,24,29H,1-2H3/b26-25+
InChIKeyKSFHYRPGLXUEBE-OCEACIFDSA-N
MW394.38 g/mol
LogP5.48
Rot. Bonds3

About N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 135758945) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID135758945
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC NameN-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)/N=N/c2c(O)[nH]c3ccc(F)cc23)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H16F2N4O2/c1-11-9-16(12(2)27(11)15-6-3-13(22)4-7-15)20(28)26-25-19-17-10-14(23)5-8-18(17)24-21(19)29/h3-10,24,29H,1-2H3/b26-25+
InChIKeyKSFHYRPGLXUEBE-OCEACIFDSA-N
XLogP5.48
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.38
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 135745488
N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide
CID 5021886
2-N,4-N-bis[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
CID 137226369
4-chloro-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 5156367
N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 135758877
3-chloro-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 135784571
3-(dimethylsulfamoyl)-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 135576182
N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2-phenylquinoline-4-carboxamide
CID 135755055
N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 135758933
(5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea
CID 715039
4-fluoro-N-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]benzamide
CID 135775134
2-chloro-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]benzamide
CID 788827

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 135758945) is N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)/N=N/c2c(O)[nH]c3ccc(F)cc23)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is KSFHYRPGLXUEBE-OCEACIFDSA-N. The full InChI is InChI=1S/C21H16F2N4O2/c1-11-9-16(12(2)27(11)15-6-3-13(22)4-7-15)20(28)26-25-19-17-10-14(23)5-8-18(17)24-21(19)29/h3-10,24,29H,1-2H3/b26-25+.
What are the key properties of N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 394.38 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 135758945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).