4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol

C18H16N4O — CID 135398810

IUPAC4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1cccc(C)c1
InChIInChI=1S/C18H16N4O/c1-11-5-4-6-12(9-11)22-10-15(23)16(17(22)19)18-20-13-7-2-3-8-14(13)21-18/h2-9,19,23H,10H2,1H3,(H,20,21)/b19-17-
InChIKeyPMHBNQQRJXCMRG-ZPHPHTNESA-N
MW304.35 g/mol
LogP3.64
Rot. Bonds2

About 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol

4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol (PubChem CID 135398810) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol
PubChem CID135398810
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1cccc(C)c1
InChIInChI=1S/C18H16N4O/c1-11-5-4-6-12(9-11)22-10-15(23)16(17(22)19)18-20-13-7-2-3-8-14(13)21-18/h2-9,19,23H,10H2,1H3,(H,20,21)/b19-17-
InChIKeyPMHBNQQRJXCMRG-ZPHPHTNESA-N
XLogP3.64
TPSA76.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol (CID 135398810) is 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1cccc(C)c1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol?
The InChIKey is PMHBNQQRJXCMRG-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H16N4O/c1-11-5-4-6-12(9-11)22-10-15(23)16(17(22)19)18-20-13-7-2-3-8-14(13)21-18/h2-9,19,23H,10H2,1H3,(H,20,21)/b19-17-.
What are the key properties of 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol?
4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol has a molecular weight of 304.35 g/mol, XLogP of 3.64, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135398810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).