2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid

C19H16N4O3 — CID 135449843

IUPAC2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H16N4O3/c20-18-17(19-21-13-3-1-2-4-14(13)22-19)15(24)10-23(18)12-7-5-11(6-8-12)9-16(25)26/h1-8,20,24H,9-10H2,(H,21,22)(H,25,26)/b20-18-
InChIKeyZPPAEZYVEZBLIX-ZZEZOPTASA-N
MW348.36 g/mol
LogP2.96
Rot. Bonds4

About 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid

2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid (PubChem CID 135449843) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid
PubChem CID135449843
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H16N4O3/c20-18-17(19-21-13-3-1-2-4-14(13)22-19)15(24)10-23(18)12-7-5-11(6-8-12)9-16(25)26/h1-8,20,24H,9-10H2,(H,21,22)(H,25,26)/b20-18-
InChIKeyZPPAEZYVEZBLIX-ZZEZOPTASA-N
XLogP2.96
TPSA113.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid (CID 135449843) is 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid?
The InChIKey is ZPPAEZYVEZBLIX-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H16N4O3/c20-18-17(19-21-13-3-1-2-4-14(13)22-19)15(24)10-23(18)12-7-5-11(6-8-12)9-16(25)26/h1-8,20,24H,9-10H2,(H,21,22)(H,25,26)/b20-18-.
What are the key properties of 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid?
2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid has a molecular weight of 348.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 135449843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).