5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C31H23N3O8 — CID 166632040

IUPAC5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(C[C@H](O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)c3ccccc23)C(=O)N1
InChIInChI=1S/C31H23N3O8/c35-19(15-34-14-18(21-8-4-5-9-23(21)34)10-22-29(38)32-31(40)33-30(22)39)16-41-20-11-24(36)28-25(37)13-26(42-27(28)12-20)17-6-2-1-3-7-17/h1-14,19,35-36H,15-16H2,(H2,32,33,38,39,40)/t19-/m0/s1
InChIKeyXDQOAFFZZJNVEZ-IBGZPJMESA-N
MW565.54 g/mol
LogP3.31
Rot. Bonds7

About 5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 166632040) has the molecular formula C31H23N3O8 and a molecular weight of 565.54 g/mol. Its IUPAC name is 5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID166632040
Molecular FormulaC31H23N3O8
Molecular Weight565.54 g/mol
Exact Mass565.15
IUPAC Name5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cn(C[C@H](O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)c3ccccc23)C(=O)N1
InChIInChI=1S/C31H23N3O8/c35-19(15-34-14-18(21-8-4-5-9-23(21)34)10-22-29(38)32-31(40)33-30(22)39)16-41-20-11-24(36)28-25(37)13-26(42-27(28)12-20)17-6-2-1-3-7-17/h1-14,19,35-36H,15-16H2,(H2,32,33,38,39,40)/t19-/m0/s1
InChIKeyXDQOAFFZZJNVEZ-IBGZPJMESA-N
XLogP3.31
TPSA160.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.54
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 166632040) is 5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cn(C[C@H](O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)c3ccccc23)C(=O)N1.
What is the InChIKey of 5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XDQOAFFZZJNVEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C31H23N3O8/c35-19(15-34-14-18(21-8-4-5-9-23(21)34)10-22-29(38)32-31(40)33-30(22)39)16-41-20-11-24(36)28-25(37)13-26(42-27(28)12-20)17-6-2-1-3-7-17/h1-14,19,35-36H,15-16H2,(H2,32,33,38,39,40)/t19-/m0/s1.
What are the key properties of 5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 565.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2S)-2-hydroxy-3-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 166632040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).