propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

C23H24N4O3 — CID 136723907

IUPACpropyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1cccc(C(=O)OCCC)c1
InChIInChI=1S/C23H24N4O3/c1-4-8-30-23(29)15-6-5-7-16(11-15)27-12-19(28)20(21(27)24)22-25-17-9-13(2)14(3)10-18(17)26-22/h5-7,9-11,24,28H,4,8,12H2,1-3H3,(H,25,26)/b24-21-
InChIKeyFKNMTSWKNSVGBQ-FLFQWRMESA-N
MW404.47 g/mol
LogP4.51
Rot. Bonds5

About propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (PubChem CID 136723907) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
PubChem CID136723907
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Namepropyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1cccc(C(=O)OCCC)c1
InChIInChI=1S/C23H24N4O3/c1-4-8-30-23(29)15-6-5-7-16(11-15)27-12-19(28)20(21(27)24)22-25-17-9-13(2)14(3)10-18(17)26-22/h5-7,9-11,24,28H,4,8,12H2,1-3H3,(H,25,26)/b24-21-
InChIKeyFKNMTSWKNSVGBQ-FLFQWRMESA-N
XLogP4.51
TPSA102.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The IUPAC name of propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (CID 136723907) is propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is [H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1cccc(C(=O)OCCC)c1.
What is the InChIKey of propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The InChIKey is FKNMTSWKNSVGBQ-FLFQWRMESA-N. The full InChI is InChI=1S/C23H24N4O3/c1-4-8-30-23(29)15-6-5-7-16(11-15)27-12-19(28)20(21(27)24)22-25-17-9-13(2)14(3)10-18(17)26-22/h5-7,9-11,24,28H,4,8,12H2,1-3H3,(H,25,26)/b24-21-.
What are the key properties of propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate has a molecular weight of 404.47 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 136723907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).