2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile

C27H16Cl2N4O3 — CID 126102515

About 2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile

2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 126102515) has the molecular formula C27H16Cl2N4O3 and a molecular weight of 515.36 g/mol. Its IUPAC name is 2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
• PubChem CID: 126102515
• Molecular Formula: C27H16Cl2N4O3
• Molecular Weight: 515.36 g/mol
• Exact Mass: 514.06
• IUPAC Name: 2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccccc1Cn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21
• InChI: InChI=1S/C27H16Cl2N4O3/c28-21-9-5-11-23(24(21)29)33-26(35)20(25(34)31-27(33)36)12-18-15-32(22-10-4-3-8-19(18)22)14-17-7-2-1-6-16(17)13-30/h1-12,15H,14H2,(H,31,34,36)/b20-12+
• InChIKey: JAYQQISEPDITJX-UDWIEESQSA-N
• XLogP: 5.53
• TPSA: 95.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.36
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

The IUPAC name of 2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (CID 126102515) is 2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21.

What is the InChIKey of 2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

The InChIKey is JAYQQISEPDITJX-UDWIEESQSA-N. The full InChI is InChI=1S/C27H16Cl2N4O3/c28-21-9-5-11-23(24(21)29)33-26(35)20(25(34)31-27(33)36)12-18-15-32(22-10-4-3-8-19(18)22)14-17-7-2-1-6-16(17)13-30/h1-12,15H,14H2,(H,31,34,36)/b20-12+.

What are the key properties of 2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 515.36 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126102515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).