1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione

C31H25BrN4O5 — CID 122194456

IUPAC1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccc(Br)cc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3ccccc32)nn1
InChIInChI=1S/C31H25BrN4O5/c1-40-29-18-22(9-14-25(37)13-8-21-6-11-23(32)12-7-21)10-15-28(29)41-20-24-19-35(34-33-24)16-17-36-27-5-3-2-4-26(27)30(38)31(36)39/h2-15,18-19H,16-17,20H2,1H3/b13-8+,14-9+
InChIKeyCWEPKQALCWGGIQ-UQNWOCKMSA-N
MW613.47 g/mol
LogP5.15
Rot. Bonds11

About 1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione

1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (PubChem CID 122194456) has the molecular formula C31H25BrN4O5 and a molecular weight of 613.47 g/mol. Its IUPAC name is 1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
PubChem CID122194456
Molecular FormulaC31H25BrN4O5
Molecular Weight613.47 g/mol
Exact Mass612.10
IUPAC Name1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccc(Br)cc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3ccccc32)nn1
InChIInChI=1S/C31H25BrN4O5/c1-40-29-18-22(9-14-25(37)13-8-21-6-11-23(32)12-7-21)10-15-28(29)41-20-24-19-35(34-33-24)16-17-36-27-5-3-2-4-26(27)30(38)31(36)39/h2-15,18-19H,16-17,20H2,1H3/b13-8+,14-9+
InChIKeyCWEPKQALCWGGIQ-UQNWOCKMSA-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 1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The IUPAC name of 1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (CID 122194456) is 1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione.
What is the SMILES notation for 1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The canonical SMILES for 1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is COc1cc(/C=C/C(=O)/C=C/c2ccc(Br)cc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3ccccc32)nn1.
What is the InChIKey of 1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The InChIKey is CWEPKQALCWGGIQ-UQNWOCKMSA-N. The full InChI is InChI=1S/C31H25BrN4O5/c1-40-29-18-22(9-14-25(37)13-8-21-6-11-23(32)12-7-21)10-15-28(29)41-20-24-19-35(34-33-24)16-17-36-27-5-3-2-4-26(27)30(38)31(36)39/h2-15,18-19H,16-17,20H2,1H3/b13-8+,14-9+.
What are the key properties of 1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]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 1-[2-[4-[[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is sourced from PubChem (CID 122194456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).