5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione

C30H25ClN4O6 — CID 46884306

IUPAC5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione
SMILESCOc1ccc(C(=O)/C=C/c2cccc(OCc3cn(CC(O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)c2)cc1
InChIInChI=1S/C30H25ClN4O6/c1-40-24-9-6-20(7-10-24)28(37)12-5-19-3-2-4-25(13-19)41-18-22-15-34(33-32-22)16-23(36)17-35-27-11-8-21(31)14-26(27)29(38)30(35)39/h2-15,23,36H,16-18H2,1H3/b12-5+
InChIKeyFVQKTQOQFUSDPV-LFYBBSHMSA-N
MW573.01 g/mol
LogP4.01
Rot. Bonds11

About 5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione

5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione (PubChem CID 46884306) has the molecular formula C30H25ClN4O6 and a molecular weight of 573.01 g/mol. Its IUPAC name is 5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione
PubChem CID46884306
Molecular FormulaC30H25ClN4O6
Molecular Weight573.01 g/mol
Exact Mass572.15
IUPAC Name5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione
SMILESCOc1ccc(C(=O)/C=C/c2cccc(OCc3cn(CC(O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)c2)cc1
InChIInChI=1S/C30H25ClN4O6/c1-40-24-9-6-20(7-10-24)28(37)12-5-19-3-2-4-25(13-19)41-18-22-15-34(33-32-22)16-23(36)17-35-27-11-8-21(31)14-26(27)29(38)30(35)39/h2-15,23,36H,16-18H2,1H3/b12-5+
InChIKeyFVQKTQOQFUSDPV-LFYBBSHMSA-N
XLogP4.01
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.01
LogP ≤ 54.01
H-Bond Donors ≤ 51
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-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione?
The IUPAC name of 5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione (CID 46884306) is 5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione.
What is the SMILES notation for 5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione?
The canonical SMILES for 5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione is COc1ccc(C(=O)/C=C/c2cccc(OCc3cn(CC(O)CN4C(=O)C(=O)c5cc(Cl)ccc54)nn3)c2)cc1.
What is the InChIKey of 5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione?
The InChIKey is FVQKTQOQFUSDPV-LFYBBSHMSA-N. The full InChI is InChI=1S/C30H25ClN4O6/c1-40-24-9-6-20(7-10-24)28(37)12-5-19-3-2-4-25(13-19)41-18-22-15-34(33-32-22)16-23(36)17-35-27-11-8-21(31)14-26(27)29(38)30(35)39/h2-15,23,36H,16-18H2,1H3/b12-5+.
What are the key properties of 5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione?
5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione has a molecular weight of 573.01 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-hydroxy-3-[4-[[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione is sourced from PubChem (CID 46884306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).