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

C32H27BrN4O6 — CID 122194557

IUPAC5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1cccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5cc(Br)ccc54)nn3)c(OC)c2)c1
InChIInChI=1S/C32H27BrN4O6/c1-41-26-5-3-4-21(16-26)6-10-25(38)11-7-22-8-13-29(30(17-22)42-2)43-20-24-19-36(35-34-24)14-15-37-28-12-9-23(33)18-27(28)31(39)32(37)40/h3-13,16-19H,14-15,20H2,1-2H3/b10-6+,11-7+
InChIKeyMXKKYIPYYWHPTD-JMQWPVDRSA-N
MW643.49 g/mol
LogP5.16
Rot. Bonds12

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

5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (PubChem CID 122194557) has the molecular formula C32H27BrN4O6 and a molecular weight of 643.49 g/mol. Its IUPAC name is 5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-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)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
PubChem CID122194557
Molecular FormulaC32H27BrN4O6
Molecular Weight643.49 g/mol
Exact Mass642.11
IUPAC Name5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1cccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5cc(Br)ccc54)nn3)c(OC)c2)c1
InChIInChI=1S/C32H27BrN4O6/c1-41-26-5-3-4-21(16-26)6-10-25(38)11-7-22-8-13-29(30(17-22)42-2)43-20-24-19-36(35-34-24)14-15-37-28-12-9-23(33)18-27(28)31(39)32(37)40/h3-13,16-19H,14-15,20H2,1-2H3/b10-6+,11-7+
InChIKeyMXKKYIPYYWHPTD-JMQWPVDRSA-N
XLogP5.16
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-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)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (CID 122194557) is 5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-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)-5-(3-methoxyphenyl)-3-oxopenta-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)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is COc1cccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5cc(Br)ccc54)nn3)c(OC)c2)c1.
What is the InChIKey of 5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The InChIKey is MXKKYIPYYWHPTD-JMQWPVDRSA-N. The full InChI is InChI=1S/C32H27BrN4O6/c1-41-26-5-3-4-21(16-26)6-10-25(38)11-7-22-8-13-29(30(17-22)42-2)43-20-24-19-36(35-34-24)14-15-37-28-12-9-23(33)18-27(28)31(39)32(37)40/h3-13,16-19H,14-15,20H2,1-2H3/b10-6+,11-7+.
What are the key properties of 5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione has a molecular weight of 643.49 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is sourced from PubChem (CID 122194557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).