5-bromo-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

C31H24Br2N4O5 — CID 122193051

IUPAC5-bromo-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
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccc(Br)cc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Br)ccc32)nn1
InChIInChI=1S/C31H24Br2N4O5/c1-41-29-16-21(5-11-25(38)10-4-20-2-7-22(32)8-3-20)6-13-28(29)42-19-24-18-36(35-34-24)14-15-37-27-12-9-23(33)17-26(27)30(39)31(37)40/h2-13,16-18H,14-15,19H2,1H3/b10-4+,11-5+
InChIKeyUGHHLBUVFOCLSH-ZVSIBQGLSA-N
MW692.36 g/mol
LogP5.92
Rot. Bonds11

About 5-bromo-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

5-bromo-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 122193051) has the molecular formula C31H24Br2N4O5 and a molecular weight of 692.36 g/mol. Its IUPAC name is 5-bromo-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 Name5-bromo-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 CID122193051
Molecular FormulaC31H24Br2N4O5
Molecular Weight692.36 g/mol
Exact Mass690.01
IUPAC Name5-bromo-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
SMILESCOc1cc(/C=C/C(=O)/C=C/c2ccc(Br)cc2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Br)ccc32)nn1
InChIInChI=1S/C31H24Br2N4O5/c1-41-29-16-21(5-11-25(38)10-4-20-2-7-22(32)8-3-20)6-13-28(29)42-19-24-18-36(35-34-24)14-15-37-27-12-9-23(33)17-26(27)30(39)31(37)40/h2-13,16-18H,14-15,19H2,1H3/b10-4+,11-5+
InChIKeyUGHHLBUVFOCLSH-ZVSIBQGLSA-N
XLogP5.92
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.36
LogP ≤ 55.92
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-[[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 5-bromo-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 122193051) is 5-bromo-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 5-bromo-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 5-bromo-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)c3cc(Br)ccc32)nn1.
What is the InChIKey of 5-bromo-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 UGHHLBUVFOCLSH-ZVSIBQGLSA-N. The full InChI is InChI=1S/C31H24Br2N4O5/c1-41-29-16-21(5-11-25(38)10-4-20-2-7-22(32)8-3-20)6-13-28(29)42-19-24-18-36(35-34-24)14-15-37-27-12-9-23(33)17-26(27)30(39)31(37)40/h2-13,16-18H,14-15,19H2,1H3/b10-4+,11-5+.
What are the key properties of 5-bromo-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?
5-bromo-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 692.36 g/mol, XLogP of 5.92, 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-[[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 122193051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).