5-bromo-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

C31H25BrN4O5 — CID 122194553

IUPAC5-bromo-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
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccccc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Br)ccc32)nn1
InChIInChI=1S/C31H25BrN4O5/c1-40-29-17-22(8-12-25(37)11-7-21-5-3-2-4-6-21)9-14-28(29)41-20-24-19-35(34-33-24)15-16-36-27-13-10-23(32)18-26(27)30(38)31(36)39/h2-14,17-19H,15-16,20H2,1H3/b11-7+,12-8+
InChIKeySWNFFORFHKQYOR-MKICQXMISA-N
MW613.47 g/mol
LogP5.15
Rot. Bonds11

About 5-bromo-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

5-bromo-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 122194553) has the molecular formula C31H25BrN4O5 and a molecular weight of 613.47 g/mol. Its IUPAC name is 5-bromo-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 Name5-bromo-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 CID122194553
Molecular FormulaC31H25BrN4O5
Molecular Weight613.47 g/mol
Exact Mass612.10
IUPAC Name5-bromo-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
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccccc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Br)ccc32)nn1
InChIInChI=1S/C31H25BrN4O5/c1-40-29-17-22(8-12-25(37)11-7-21-5-3-2-4-6-21)9-14-28(29)41-20-24-19-35(34-33-24)15-16-36-27-13-10-23(32)18-26(27)30(38)31(36)39/h2-14,17-19H,15-16,20H2,1H3/b11-7+,12-8+
InChIKeySWNFFORFHKQYOR-MKICQXMISA-N
XLogP5.15
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.47
LogP ≤ 55.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-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 5-bromo-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 122194553) is 5-bromo-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 5-bromo-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 5-bromo-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)c3cc(Br)ccc32)nn1.
What is the InChIKey of 5-bromo-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 SWNFFORFHKQYOR-MKICQXMISA-N. The full InChI is InChI=1S/C31H25BrN4O5/c1-40-29-17-22(8-12-25(37)11-7-21-5-3-2-4-6-21)9-14-28(29)41-20-24-19-35(34-33-24)15-16-36-27-13-10-23(32)18-26(27)30(38)31(36)39/h2-14,17-19H,15-16,20H2,1H3/b11-7+,12-8+.
What are the key properties of 5-bromo-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?
5-bromo-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 613.47 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-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 122194553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).