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

C20H20N4O2 — CID 136724105

IUPAC4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc(OCCC)cc1
InChIInChI=1S/C20H20N4O2/c1-2-11-26-14-9-7-13(8-10-14)24-12-17(25)18(19(24)21)20-22-15-5-3-4-6-16(15)23-20/h3-10,21,25H,2,11-12H2,1H3,(H,22,23)/b21-19-
InChIKeyVGEMWUOUOAQQQO-VZCXRCSSSA-N
MW348.41 g/mol
LogP4.12
Rot. Bonds5

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

4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol (PubChem CID 136724105) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol
PubChem CID136724105
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc(OCCC)cc1
InChIInChI=1S/C20H20N4O2/c1-2-11-26-14-9-7-13(8-10-14)24-12-17(25)18(19(24)21)20-22-15-5-3-4-6-16(15)23-20/h3-10,21,25H,2,11-12H2,1H3,(H,22,23)/b21-19-
InChIKeyVGEMWUOUOAQQQO-VZCXRCSSSA-N
XLogP4.12
TPSA85.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.12
H-Bond Donors ≤ 53
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 4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol (CID 136724105) is 4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc(OCCC)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol?
The InChIKey is VGEMWUOUOAQQQO-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-2-11-26-14-9-7-13(8-10-14)24-12-17(25)18(19(24)21)20-22-15-5-3-4-6-16(15)23-20/h3-10,21,25H,2,11-12H2,1H3,(H,22,23)/b21-19-.
What are the key properties of 4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol?
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol has a molecular weight of 348.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136724105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).