(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile

C52H54N6O6 — CID 123460588

About (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile

(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile (PubChem CID 123460588) has the molecular formula C52H54N6O6 and a molecular weight of 859.04 g/mol. Its IUPAC name is (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
• PubChem CID: 123460588
• Molecular Formula: C52H54N6O6
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.41
• IUPAC Name: (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/C=C1\N(C)c2ccccc2C1(C)C.CC1=C(C#N)C(=O)N(CCCOCCOc2ccccc2)C(=O)/C1=C\C=C1\N(C)c2ccccc2C1(C)C
• InChI: InChI=1S/C31H33N3O4.C21H21N3O2/c1-22-24(15-16-28-31(2,3)26-13-8-9-14-27(26)33(28)4)29(35)34(30(36)25(22)21-32)17-10-18-37-19-20-38-23-11-6-5-7-12-23;1-13-14(19(25)24(5)20(26)15(13)12-22)10-11-18-21(2,3)16-8-6-7-9-17(16)23(18)4/h5-9,11-16H,10,17-20H2,1-4H3;6-11H,1-5H3/b24-15-,28-16+;14-10+,18-11-
• InChIKey: RDIJFLOCXWLOIJ-ITIBGMOSSA-N
• XLogP: 7.98
• TPSA: 147.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?

The IUPAC name of (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile (CID 123460588) is (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?

The canonical SMILES for (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/C=C1\N(C)c2ccccc2C1(C)C.CC1=C(C#N)C(=O)N(CCCOCCOc2ccccc2)C(=O)/C1=C\C=C1\N(C)c2ccccc2C1(C)C.

What is the InChIKey of (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?

The InChIKey is RDIJFLOCXWLOIJ-ITIBGMOSSA-N. The full InChI is InChI=1S/C31H33N3O4.C21H21N3O2/c1-22-24(15-16-28-31(2,3)26-13-8-9-14-27(26)33(28)4)29(35)34(30(36)25(22)21-32)17-10-18-37-19-20-38-23-11-6-5-7-12-23;1-13-14(19(25)24(5)20(26)15(13)12-22)10-11-18-21(2,3)16-8-6-7-9-17(16)23(18)4/h5-9,11-16H,10,17-20H2,1-4H3;6-11H,1-5H3/b24-15-,28-16+;14-10+,18-11-.

What are the key properties of (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile?

(5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile has a molecular weight of 859.04 g/mol, XLogP of 7.98, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1,4-dimethyl-2,6-dioxo-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile;(5Z)-4-methyl-2,6-dioxo-1-[3-(2-phenoxyethoxy)propyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 123460588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).