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

C32H27BrN4O6 — CID 122194556

IUPAC5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5cc(Br)ccc54)nn3)c(OC)c2)cc1
InChIInChI=1S/C32H27BrN4O6/c1-41-26-11-5-21(6-12-26)3-9-25(38)10-4-22-7-14-29(30(17-22)42-2)43-20-24-19-36(35-34-24)15-16-37-28-13-8-23(33)18-27(28)31(39)32(37)40/h3-14,17-19H,15-16,20H2,1-2H3/b9-3+,10-4+
InChIKeyTWLPATVZXHXATE-LQIBPGRFSA-N
MW643.49 g/mol
LogP5.16
Rot. Bonds12

About 5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-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-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (PubChem CID 122194556) 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-(4-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-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
PubChem CID122194556
Molecular FormulaC32H27BrN4O6
Molecular Weight643.49 g/mol
Exact Mass642.11
IUPAC Name5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5cc(Br)ccc54)nn3)c(OC)c2)cc1
InChIInChI=1S/C32H27BrN4O6/c1-41-26-11-5-21(6-12-26)3-9-25(38)10-4-22-7-14-29(30(17-22)42-2)43-20-24-19-36(35-34-24)15-16-37-28-13-8-23(33)18-27(28)31(39)32(37)40/h3-14,17-19H,15-16,20H2,1-2H3/b9-3+,10-4+
InChIKeyTWLPATVZXHXATE-LQIBPGRFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-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-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (CID 122194556) is 5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-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-(4-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-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5cc(Br)ccc54)nn3)c(OC)c2)cc1.
What is the InChIKey of 5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The InChIKey is TWLPATVZXHXATE-LQIBPGRFSA-N. The full InChI is InChI=1S/C32H27BrN4O6/c1-41-26-11-5-21(6-12-26)3-9-25(38)10-4-22-7-14-29(30(17-22)42-2)43-20-24-19-36(35-34-24)15-16-37-28-13-8-23(33)18-27(28)31(39)32(37)40/h3-14,17-19H,15-16,20H2,1-2H3/b9-3+,10-4+.
What are the key properties of 5-bromo-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-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-(4-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-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is sourced from PubChem (CID 122194556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).