ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate

C21H20N4O3 — CID 136724108

IUPACethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc(CC(=O)OCC)cc1
InChIInChI=1S/C21H20N4O3/c1-2-28-18(27)11-13-7-9-14(10-8-13)25-12-17(26)19(20(25)22)21-23-15-5-3-4-6-16(15)24-21/h3-10,22,26H,2,11-12H2,1H3,(H,23,24)/b22-20-
InChIKeyZLZMVCAEMISZOS-XDOYNYLZSA-N
MW376.42 g/mol
LogP3.44
Rot. Bonds5

About ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate

ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate (PubChem CID 136724108) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
PubChem CID136724108
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Nameethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc(CC(=O)OCC)cc1
InChIInChI=1S/C21H20N4O3/c1-2-28-18(27)11-13-7-9-14(10-8-13)25-12-17(26)19(20(25)22)21-23-15-5-3-4-6-16(15)24-21/h3-10,22,26H,2,11-12H2,1H3,(H,23,24)/b22-20-
InChIKeyZLZMVCAEMISZOS-XDOYNYLZSA-N
XLogP3.44
TPSA102.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.44
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 ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate (CID 136724108) is ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1c1ccc(CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate?
The InChIKey is ZLZMVCAEMISZOS-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-28-18(27)11-13-7-9-14(10-8-13)25-12-17(26)19(20(25)22)21-23-15-5-3-4-6-16(15)24-21/h3-10,22,26H,2,11-12H2,1H3,(H,23,24)/b22-20-.
What are the key properties of ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate?
ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate has a molecular weight of 376.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate is sourced from PubChem (CID 136724108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).