methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate

C18H17N5O3 — CID 100775025

IUPACmethyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(N)cc(C#N)n2Cc2nccn2C)cc1
InChIInChI=1S/C18H17N5O3/c1-22-8-7-21-16(22)11-23-13(10-19)9-15(20)17(23)26-14-5-3-12(4-6-14)18(24)25-2/h3-9H,11,20H2,1-2H3
InChIKeyGGMXEIGJJWCWPF-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.30
Rot. Bonds5

About methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate

methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate (PubChem CID 100775025) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate
PubChem CID100775025
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Namemethyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(N)cc(C#N)n2Cc2nccn2C)cc1
InChIInChI=1S/C18H17N5O3/c1-22-8-7-21-16(22)11-23-13(10-19)9-15(20)17(23)26-14-5-3-12(4-6-14)18(24)25-2/h3-9H,11,20H2,1-2H3
InChIKeyGGMXEIGJJWCWPF-UHFFFAOYSA-N
XLogP2.30
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate
CID 100775050
methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate
CID 133168503
methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate
CID 114528693
4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile
CID 100775131
methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate
CID 63296011
4-amino-1-(2-methoxyethyl)-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773744
methyl 5-amino-2-methyl-1-[(1-methylimidazol-2-yl)methyl]imidazole-4-carboxylate
CID 103545463
4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile
CID 100770819
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692
methyl 4-[[4-[(1-methylimidazol-2-yl)methoxy]benzoyl]amino]benzoate
CID 47038275
4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile
CID 100774114
methyl 4-[2-[[4-[(1-methylimidazol-2-yl)methoxy]benzoyl]amino]ethyl]benzoate
CID 55736473

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate?
The IUPAC name of methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate (CID 100775025) is methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate?
The canonical SMILES for methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate is COC(=O)c1ccc(Oc2c(N)cc(C#N)n2Cc2nccn2C)cc1.
What is the InChIKey of methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate?
The InChIKey is GGMXEIGJJWCWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-22-8-7-21-16(22)11-23-13(10-19)9-15(20)17(23)26-14-5-3-12(4-6-14)18(24)25-2/h3-9H,11,20H2,1-2H3.
What are the key properties of methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate?
methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate has a molecular weight of 351.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate is sourced from PubChem (CID 100775025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).