(2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile

C37H42N4O4 — CID 145162710

About (2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile

(2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile (PubChem CID 145162710) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is (2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile.

Molecular Properties

• Compound Name: (2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile
• PubChem CID: 145162710
• Molecular Formula: C37H42N4O4
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.32
• IUPAC Name: (2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile
• SMILES: CC1(C)/C(=C\C=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)N(CCOc2ccccc2)c2ccc(C#N)cc21
• InChI: InChI=1S/C37H42N4O4/c1-37(2)31-24-26(25-38)18-20-32(31)39(22-23-45-29-16-10-5-11-17-29)33(37)21-19-30-34(42)40(27-12-6-3-7-13-27)36(44)41(35(30)43)28-14-8-4-9-15-28/h5,10-11,16-21,24,27-28H,3-4,6-9,12-15,22-23H2,1-2H3/b33-21+
• InChIKey: GJVDLKJMKYUNBY-QNKGDIEWSA-N
• XLogP: 7.00
• TPSA: 93.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile?

The IUPAC name of (2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile (CID 145162710) is (2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile.

What is the SMILES notation for (2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile?

The canonical SMILES for (2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile is CC1(C)/C(=C\C=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)N(CCOc2ccccc2)c2ccc(C#N)cc21.

What is the InChIKey of (2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile?

The InChIKey is GJVDLKJMKYUNBY-QNKGDIEWSA-N. The full InChI is InChI=1S/C37H42N4O4/c1-37(2)31-24-26(25-38)18-20-32(31)39(22-23-45-29-16-10-5-11-17-29)33(37)21-19-30-34(42)40(27-12-6-3-7-13-27)36(44)41(35(30)43)28-14-8-4-9-15-28/h5,10-11,16-21,24,27-28H,3-4,6-9,12-15,22-23H2,1-2H3/b33-21+.

What are the key properties of (2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile?

(2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile has a molecular weight of 606.77 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylidene]-3,3-dimethyl-1-(2-phenoxyethyl)indole-5-carbonitrile is sourced from PubChem (CID 145162710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).