2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid

C20H18N4O3 — CID 90154946

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cccnc2)ccc1C(=O)O
InChIInChI=1S/C20H18N4O3/c1-13-5-6-14(2)24(13)18-10-16(7-8-17(18)20(26)27)19(25)23-22-12-15-4-3-9-21-11-15/h3-12H,1-2H3,(H,23,25)(H,26,27)/b22-12+
InChIKeyYSIVKKMOYPFMSY-WSDLNYQXSA-N
MW362.39 g/mol
LogP2.95
Rot. Bonds5

About 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid (PubChem CID 90154946) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid
PubChem CID90154946
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cccnc2)ccc1C(=O)O
InChIInChI=1S/C20H18N4O3/c1-13-5-6-14(2)24(13)18-10-16(7-8-17(18)20(26)27)19(25)23-22-12-15-4-3-9-21-11-15/h3-12H,1-2H3,(H,23,25)(H,26,27)/b22-12+
InChIKeyYSIVKKMOYPFMSY-WSDLNYQXSA-N
XLogP2.95
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dimethylpyrrol-1-yl)-N-(pyridin-3-ylmethylideneamino)benzamide
CID 3478263
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid
CID 136504140
4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154515
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1,8-naphthyridin-2-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154524
3-chloro-4-methyl-N-(pyridin-3-ylmethylideneamino)benzamide
CID 1072497
2-methyl-N-[(Z)-pyridin-3-ylmethylideneamino]pyridine-4-carboxamide
CID 24839706
6-methyl-N-[(Z)-pyridin-3-ylmethylideneamino]pyridine-3-carboxamide
CID 6070249
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-3-ylmethylideneamino)benzamide
CID 724393
3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide
CID 681048
N-[(E)-pyridin-3-ylmethylideneamino]-4-pyrrol-1-ylbenzamide
CID 6875109
N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]pyridine-3-carboxamide
CID 50855840
4-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)benzamide
CID 3278229

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid (CID 90154946) is 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cccnc2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid?
The InChIKey is YSIVKKMOYPFMSY-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-13-5-6-14(2)24(13)18-10-16(7-8-17(18)20(26)27)19(25)23-22-12-15-4-3-9-21-11-15/h3-12H,1-2H3,(H,23,25)(H,26,27)/b22-12+.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid has a molecular weight of 362.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 90154946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).