2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid

C20H16N4O5 — CID 168560390

IUPAC2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(NC4=CC(=O)N(CCO)C4=O)cc3)[nH]c2c1
InChIInChI=1S/C20H16N4O5/c25-8-7-24-17(26)10-16(19(24)27)21-13-4-1-11(2-5-13)18-22-14-6-3-12(20(28)29)9-15(14)23-18/h1-6,9-10,21,25H,7-8H2,(H,22,23)(H,28,29)
InChIKeyYRLHDKFKUKSQDN-UHFFFAOYSA-N
MW392.37 g/mol
LogP1.59
Rot. Bonds6

About 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid

2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 168560390) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID168560390
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(NC4=CC(=O)N(CCO)C4=O)cc3)[nH]c2c1
InChIInChI=1S/C20H16N4O5/c25-8-7-24-17(26)10-16(19(24)27)21-13-4-1-11(2-5-13)18-22-14-6-3-12(20(28)29)9-15(14)23-18/h1-6,9-10,21,25H,7-8H2,(H,22,23)(H,28,29)
InChIKeyYRLHDKFKUKSQDN-UHFFFAOYSA-N
XLogP1.59
TPSA135.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
CID 168558389
1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
CID 168558280
1-(2-hydroxyethyl)-3-[4-(1-phenylethenyl)anilino]pyrrole-2,5-dione
CID 168557531
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid
CID 168558598
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione
CID 168560200
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-4-methylbenzamide
CID 168560087
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid
CID 168557829
2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid (CID 168560390) is 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(NC4=CC(=O)N(CCO)C4=O)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is YRLHDKFKUKSQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c25-8-7-24-17(26)10-16(19(24)27)21-13-4-1-11(2-5-13)18-22-14-6-3-12(20(28)29)9-15(14)23-18/h1-6,9-10,21,25H,7-8H2,(H,22,23)(H,28,29).
What are the key properties of 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid?
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 392.37 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 168560390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).