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

C21H22N4O2 — CID 136723945

IUPAC4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1cc(C)ccc1OC
InChIInChI=1S/C21H22N4O2/c1-11-5-6-18(27-4)16(7-11)25-10-17(26)19(20(25)22)21-23-14-8-12(2)13(3)9-15(14)24-21/h5-9,22,26H,10H2,1-4H3,(H,23,24)/b22-20-
InChIKeyTZQLYNYBXOBVEH-XDOYNYLZSA-N
MW362.43 g/mol
LogP4.26
Rot. Bonds3

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

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol (PubChem CID 136723945) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol
PubChem CID136723945
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1cc(C)ccc1OC
InChIInChI=1S/C21H22N4O2/c1-11-5-6-18(27-4)16(7-11)25-10-17(26)19(20(25)22)21-23-14-8-12(2)13(3)9-15(14)24-21/h5-9,22,26H,10H2,1-4H3,(H,23,24)/b22-20-
InChIKeyTZQLYNYBXOBVEH-XDOYNYLZSA-N
XLogP4.26
TPSA85.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.26
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-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol (CID 136723945) is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1cc(C)ccc1OC.
What is the InChIKey of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol?
The InChIKey is TZQLYNYBXOBVEH-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-11-5-6-18(27-4)16(7-11)25-10-17(26)19(20(25)22)21-23-14-8-12(2)13(3)9-15(14)24-21/h5-9,22,26H,10H2,1-4H3,(H,23,24)/b22-20-.
What are the key properties of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol?
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol has a molecular weight of 362.43 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136723945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).