2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide

C20H19N3O4 — CID 135520062

IUPAC2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)n1-c1ccccc1
InChIInChI=1S/C20H19N3O4/c1-12-10-16(13(2)23(12)15-6-4-3-5-7-15)20(27)22-21-11-14-8-9-17(24)19(26)18(14)25/h3-11,24-26H,1-2H3,(H,22,27)/b21-11+
InChIKeyPAOMXTMEGYGJOW-SRZZPIQSSA-N
MW365.39 g/mol
LogP2.97
Rot. Bonds4

About 2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide

2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide (PubChem CID 135520062) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide
PubChem CID135520062
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)n1-c1ccccc1
InChIInChI=1S/C20H19N3O4/c1-12-10-16(13(2)23(12)15-6-4-3-5-7-15)20(27)22-21-11-14-8-9-17(24)19(26)18(14)25/h3-11,24-26H,1-2H3,(H,22,27)/b21-11+
InChIKeyPAOMXTMEGYGJOW-SRZZPIQSSA-N
XLogP2.97
TPSA107.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
CID 135519903
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 135736529
N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135683429
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
CID 136286713
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 6903297
acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate
CID 136504129
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
CID 136961355
2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 135607736
N'~3~,N'~5~-bis(2,4-dihydroxybenzylidene)-2,6-dimethyl-3,5-pyridinedicarbohydrazide
CID 135529639
1-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
CID 2401334
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 5139170
6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide
CID 12004074

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide (CID 135520062) is 2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)n1-c1ccccc1.
What is the InChIKey of 2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide?
The InChIKey is PAOMXTMEGYGJOW-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12-10-16(13(2)23(12)15-6-4-3-5-7-15)20(27)22-21-11-14-8-9-17(24)19(26)18(14)25/h3-11,24-26H,1-2H3,(H,22,27)/b21-11+.
What are the key properties of 2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide?
2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide is sourced from PubChem (CID 135520062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).