1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione

C31H26N4O5 — CID 122194391

IUPAC1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccccc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3ccccc32)nn1
InChIInChI=1S/C31H26N4O5/c1-39-29-19-23(12-15-25(36)14-11-22-7-3-2-4-8-22)13-16-28(29)40-21-24-20-34(33-32-24)17-18-35-27-10-6-5-9-26(27)30(37)31(35)38/h2-16,19-20H,17-18,21H2,1H3/b14-11+,15-12+
InChIKeyLRQZZCTWYFKLGF-LCPPQYOVSA-N
MW534.57 g/mol
LogP4.39
Rot. Bonds11

About 1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione

1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (PubChem CID 122194391) has the molecular formula C31H26N4O5 and a molecular weight of 534.57 g/mol. Its IUPAC name is 1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
PubChem CID122194391
Molecular FormulaC31H26N4O5
Molecular Weight534.57 g/mol
Exact Mass534.19
IUPAC Name1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccccc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3ccccc32)nn1
InChIInChI=1S/C31H26N4O5/c1-39-29-19-23(12-15-25(36)14-11-22-7-3-2-4-8-22)13-16-28(29)40-21-24-20-34(33-32-24)17-18-35-27-10-6-5-9-26(27)30(37)31(35)38/h2-16,19-20H,17-18,21H2,1H3/b14-11+,15-12+
InChIKeyLRQZZCTWYFKLGF-LCPPQYOVSA-N
XLogP4.39
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The IUPAC name of 1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (CID 122194391) is 1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione.
What is the SMILES notation for 1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The canonical SMILES for 1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is COc1cc(/C=C/C(=O)/C=C/c2ccccc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3ccccc32)nn1.
What is the InChIKey of 1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The InChIKey is LRQZZCTWYFKLGF-LCPPQYOVSA-N. The full InChI is InChI=1S/C31H26N4O5/c1-39-29-19-23(12-15-25(36)14-11-22-7-3-2-4-8-22)13-16-28(29)40-21-24-20-34(33-32-24)17-18-35-27-10-6-5-9-26(27)30(37)31(35)38/h2-16,19-20H,17-18,21H2,1H3/b14-11+,15-12+.
What are the key properties of 1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione has a molecular weight of 534.57 g/mol, XLogP of 4.39, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is sourced from PubChem (CID 122194391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).