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

C20H20N4O — CID 135773875

IUPAC1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(C)cc3[nH]2)=C(O)CN1c1ccc(C)c(C)c1
InChIInChI=1S/C20H20N4O/c1-11-4-7-15-16(8-11)23-20(22-15)18-17(25)10-24(19(18)21)14-6-5-12(2)13(3)9-14/h4-9,21,25H,10H2,1-3H3,(H,22,23)/b21-19-
InChIKeyYPQGBMSKRWTKOT-VZCXRCSSSA-N
MW332.41 g/mol
LogP4.25
Rot. Bonds2

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

1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 135773875) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
PubChem CID135773875
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(C)cc3[nH]2)=C(O)CN1c1ccc(C)c(C)c1
InChIInChI=1S/C20H20N4O/c1-11-4-7-15-16(8-11)23-20(22-15)18-17(25)10-24(19(18)21)14-6-5-12(2)13(3)9-14/h4-9,21,25H,10H2,1-3H3,(H,22,23)/b21-19-
InChIKeyYPQGBMSKRWTKOT-VZCXRCSSSA-N
XLogP4.25
TPSA76.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dichlorophenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135773876
5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 136724080
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136723891
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723921
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723909
1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136723844
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol
CID 136723945
1-[4-(diethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136723843
1-(2-hydroxy-4-methylphenyl)-5-imino-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrrol-3-ol
CID 136724816
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723911
4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
CID 136723927
ethyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136723904

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (CID 135773875) is 1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccc(C)cc3[nH]2)=C(O)CN1c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is YPQGBMSKRWTKOT-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H20N4O/c1-11-4-7-15-16(8-11)23-20(22-15)18-17(25)10-24(19(18)21)14-6-5-12(2)13(3)9-14/h4-9,21,25H,10H2,1-3H3,(H,22,23)/b21-19-.
What are the key properties of 1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 332.41 g/mol, XLogP of 4.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135773875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).