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

C31H24Br2N4O5 — CID 122193052

IUPAC5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cccc(Br)c2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Br)ccc32)nn1
InChIInChI=1S/C31H24Br2N4O5/c1-41-29-16-21(6-10-25(38)9-5-20-3-2-4-22(32)15-20)7-12-28(29)42-19-24-18-36(35-34-24)13-14-37-27-11-8-23(33)17-26(27)30(39)31(37)40/h2-12,15-18H,13-14,19H2,1H3/b9-5+,10-6+
InChIKeyXMMFPNIPWGIAIE-NXZHAISVSA-N
MW692.36 g/mol
LogP5.92
Rot. Bonds11

About 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3-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-(3-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (PubChem CID 122193052) 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-(3-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-(3-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
PubChem CID122193052
Molecular FormulaC31H24Br2N4O5
Molecular Weight692.36 g/mol
Exact Mass690.01
IUPAC Name5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cccc(Br)c2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Br)ccc32)nn1
InChIInChI=1S/C31H24Br2N4O5/c1-41-29-16-21(6-10-25(38)9-5-20-3-2-4-22(32)15-20)7-12-28(29)42-19-24-18-36(35-34-24)13-14-37-27-11-8-23(33)17-26(27)30(39)31(37)40/h2-12,15-18H,13-14,19H2,1H3/b9-5+,10-6+
InChIKeyXMMFPNIPWGIAIE-NXZHAISVSA-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-(3-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-(3-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (CID 122193052) is 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3-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-(3-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-(3-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/c2cccc(Br)c2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Br)ccc32)nn1.
What is the InChIKey of 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The InChIKey is XMMFPNIPWGIAIE-NXZHAISVSA-N. The full InChI is InChI=1S/C31H24Br2N4O5/c1-41-29-16-21(6-10-25(38)9-5-20-3-2-4-22(32)15-20)7-12-28(29)42-19-24-18-36(35-34-24)13-14-37-27-11-8-23(33)17-26(27)30(39)31(37)40/h2-12,15-18H,13-14,19H2,1H3/b9-5+,10-6+.
What are the key properties of 5-bromo-1-[2-[4-[[4-[(1E,4E)-5-(3-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-(3-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-(3-bromophenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is sourced from PubChem (CID 122193052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).