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

C18H14N4O3 — CID 135493443

IUPAC4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N4O3/c19-17-16(18-20-11-3-1-2-4-12(11)21-18)13(23)8-22(17)10-5-6-14-15(7-10)25-9-24-14/h1-7,19,23H,8-9H2,(H,20,21)/b19-17-
InChIKeyKLNYTHCOBKMVOX-ZPHPHTNESA-N
MW334.34 g/mol
LogP3.06
Rot. Bonds2

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

4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135493443) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol
PubChem CID135493443
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N4O3/c19-17-16(18-20-11-3-1-2-4-12(11)21-18)13(23)8-22(17)10-5-6-14-15(7-10)25-9-24-14/h1-7,19,23H,8-9H2,(H,20,21)/b19-17-
InChIKeyKLNYTHCOBKMVOX-ZPHPHTNESA-N
XLogP3.06
TPSA94.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824
4-(1H-benzimidazol-2-yl)-5-imino-1-(1H-pyrazol-4-yl)-2H-pyrrol-3-ol
CID 136608725
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 135584870
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724105
ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136724108
4-(1H-benzimidazol-2-yl)-1-(4-chloro-2-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135584855
1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135773875
1-(4-anilinophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136724623
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136723891
2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid
CID 135533998
1-(2-hydroxyphenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724716
1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136723844

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol (CID 135493443) is 4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is KLNYTHCOBKMVOX-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H14N4O3/c19-17-16(18-20-11-3-1-2-4-12(11)21-18)13(23)8-22(17)10-5-6-14-15(7-10)25-9-24-14/h1-7,19,23H,8-9H2,(H,20,21)/b19-17-.
What are the key properties of 4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol?
4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 334.34 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-1-(1,3-benzodioxol-5-yl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135493443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).