1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol

C20H19ClN4O — CID 136723810

IUPAC1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3n2CC)=C(O)CN1c1ccc(Cl)cc1C
InChIInChI=1S/C20H19ClN4O/c1-3-24-16-7-5-4-6-14(16)23-20(24)18-17(26)11-25(19(18)22)15-9-8-13(21)10-12(15)2/h4-10,22,26H,3,11H2,1-2H3/b22-19-
InChIKeyZODGIDYEQVILSZ-QOCHGBHMSA-N
MW366.85 g/mol
LogP4.78
Rot. Bonds3

About 1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol

1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol (PubChem CID 136723810) has the molecular formula C20H19ClN4O and a molecular weight of 366.85 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
PubChem CID136723810
Molecular FormulaC20H19ClN4O
Molecular Weight366.85 g/mol
Exact Mass366.12
IUPAC Name1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3n2CC)=C(O)CN1c1ccc(Cl)cc1C
InChIInChI=1S/C20H19ClN4O/c1-3-24-16-7-5-4-6-14(16)23-20(24)18-17(26)11-25(19(18)22)15-9-8-13(21)10-12(15)2/h4-10,22,26H,3,11H2,1-2H3/b22-19-
InChIKeyZODGIDYEQVILSZ-QOCHGBHMSA-N
XLogP4.78
TPSA65.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.78
H-Bond Donors ≤ 52
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-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol (CID 136723810) is 1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3n2CC)=C(O)CN1c1ccc(Cl)cc1C.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is ZODGIDYEQVILSZ-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H19ClN4O/c1-3-24-16-7-5-4-6-14(16)23-20(24)18-17(26)11-25(19(18)22)15-9-8-13(21)10-12(15)2/h4-10,22,26H,3,11H2,1-2H3/b22-19-.
What are the key properties of 1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 366.85 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-4-(1-ethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136723810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).