methyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate

C18H17N3O2 — CID 14975502

IUPACmethyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/n1cccc1C(c1ccccc1)n1ccnc1
InChIInChI=1S/C18H17N3O2/c1-23-17(22)9-12-20-11-5-8-16(20)18(21-13-10-19-14-21)15-6-3-2-4-7-15/h2-14,18H,1H3/b12-9+
InChIKeyQLSKVSNRFCBNND-FMIVXFBMSA-N
MW307.35 g/mol
LogP2.97
Rot. Bonds5

About methyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate

methyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate (PubChem CID 14975502) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate
PubChem CID14975502
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Namemethyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/n1cccc1C(c1ccccc1)n1ccnc1
InChIInChI=1S/C18H17N3O2/c1-23-17(22)9-12-20-11-5-8-16(20)18(21-13-10-19-14-21)15-6-3-2-4-7-15/h2-14,18H,1H3/b12-9+
InChIKeyQLSKVSNRFCBNND-FMIVXFBMSA-N
XLogP2.97
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate (CID 14975502) is methyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate is COC(=O)/C=C/n1cccc1C(c1ccccc1)n1ccnc1.
What is the InChIKey of methyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate?
The InChIKey is QLSKVSNRFCBNND-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-23-17(22)9-12-20-11-5-8-16(20)18(21-13-10-19-14-21)15-6-3-2-4-7-15/h2-14,18H,1H3/b12-9+.
What are the key properties of methyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate?
methyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate has a molecular weight of 307.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate is sourced from PubChem (CID 14975502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).