1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

C20H20N4O2 — CID 136724479

IUPAC1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1cccc(C)c1C
InChIInChI=1S/C20H20N4O2/c1-11-5-4-6-16(12(11)2)24-10-17(25)18(19(24)21)20-22-14-8-7-13(26-3)9-15(14)23-20/h4-9,21,25H,10H2,1-3H3,(H,22,23)/b21-19-
InChIKeyBMURPORXAJJQDN-VZCXRCSSSA-N
MW348.41 g/mol
LogP3.95
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136724479) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
PubChem CID136724479
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1cccc(C)c1C
InChIInChI=1S/C20H20N4O2/c1-11-5-4-6-16(12(11)2)24-10-17(25)18(19(24)21)20-22-14-8-7-13(26-3)9-15(14)23-20/h4-9,21,25H,10H2,1-3H3,(H,22,23)/b21-19-
InChIKeyBMURPORXAJJQDN-VZCXRCSSSA-N
XLogP3.95
TPSA85.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.95
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 1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (CID 136724479) is 1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccc(OC)cc3[nH]2)=C(O)CN1c1cccc(C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is BMURPORXAJJQDN-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-11-5-4-6-16(12(11)2)24-10-17(25)18(19(24)21)20-22-14-8-7-13(26-3)9-15(14)23-20/h4-9,21,25H,10H2,1-3H3,(H,22,23)/b21-19-.
What are the key properties of 1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 348.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136724479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).