5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione

C28H19N5O7 — CID 12035129

IUPAC5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)C1C1(C2C(=O)NC(=O)N(c3ccccc3)C2=O)C(=O)Nc2ccccc21
InChIInChI=1S/C28H19N5O7/c34-21-19(23(36)32(26(39)30-21)15-9-3-1-4-10-15)28(17-13-7-8-14-18(17)29-25(28)38)20-22(35)31-27(40)33(24(20)37)16-11-5-2-6-12-16/h1-14,19-20H,(H,29,38)(H,30,34,39)(H,31,35,40)
InChIKeyCWTQYQMQHPXSCD-UHFFFAOYSA-N
MW537.49 g/mol
LogP1.67
Rot. Bonds4

About 5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione

5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 12035129) has the molecular formula C28H19N5O7 and a molecular weight of 537.49 g/mol. Its IUPAC name is 5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID12035129
Molecular FormulaC28H19N5O7
Molecular Weight537.49 g/mol
Exact Mass537.13
IUPAC Name5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)C1C1(C2C(=O)NC(=O)N(c3ccccc3)C2=O)C(=O)Nc2ccccc21
InChIInChI=1S/C28H19N5O7/c34-21-19(23(36)32(26(39)30-21)15-9-3-1-4-10-15)28(17-13-7-8-14-18(17)29-25(28)38)20-22(35)31-27(40)33(24(20)37)16-11-5-2-6-12-16/h1-14,19-20H,(H,29,38)(H,30,34,39)(H,31,35,40)
InChIKeyCWTQYQMQHPXSCD-UHFFFAOYSA-N
XLogP1.67
TPSA162.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 12035129) is 5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2)C(=O)C1C1(C2C(=O)NC(=O)N(c3ccccc3)C2=O)C(=O)Nc2ccccc21.
What is the InChIKey of 5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is CWTQYQMQHPXSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O7/c34-21-19(23(36)32(26(39)30-21)15-9-3-1-4-10-15)28(17-13-7-8-14-18(17)29-25(28)38)20-22(35)31-27(40)33(24(20)37)16-11-5-2-6-12-16/h1-14,19-20H,(H,29,38)(H,30,34,39)(H,31,35,40).
What are the key properties of 5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione?
5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 537.49 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 12035129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).