3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene]

C31H30N4O3 — CID 59502153

About 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene]

3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene] (PubChem CID 59502153) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene].

Molecular Properties

• Compound Name: 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene]
• PubChem CID: 59502153
• Molecular Formula: C31H30N4O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.23
• IUPAC Name: 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene]
• SMILES: COc1ccc(CN2C(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)=NOC23CCc2ccccc23)cc1
• InChI: InChI=1S/C31H30N4O3/c1-22-19-34(21-32-22)28-14-10-23(18-29(28)37-3)11-15-30-33-38-31(17-16-25-6-4-5-7-27(25)31)35(30)20-24-8-12-26(36-2)13-9-24/h4-15,18-19,21H,16-17,20H2,1-3H3/b15-11+
• InChIKey: MTJGQIHYZGFCNL-RVDMUPIBSA-N
• XLogP: 5.86
• TPSA: 61.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene]?

The IUPAC name of 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene] (CID 59502153) is 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene].

What is the SMILES notation for 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene]?

The canonical SMILES for 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene] is COc1ccc(CN2C(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)=NOC23CCc2ccccc23)cc1.

What is the InChIKey of 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene]?

The InChIKey is MTJGQIHYZGFCNL-RVDMUPIBSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-22-19-34(21-32-22)28-14-10-23(18-29(28)37-3)11-15-30-33-38-31(17-16-25-6-4-5-7-27(25)31)35(30)20-24-8-12-26(36-2)13-9-24/h4-15,18-19,21H,16-17,20H2,1-3H3/b15-11+.

What are the key properties of 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene]?

3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene] has a molecular weight of 506.61 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene] is sourced from PubChem (CID 59502153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).