(Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide

C29H34N4O2 — CID 123731877

About (Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide

(Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide (PubChem CID 123731877) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is (Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide.

Molecular Properties

• Compound Name: (Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide
• PubChem CID: 123731877
• Molecular Formula: C29H34N4O2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.27
• IUPAC Name: (Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide
• SMILES: Cc1cc(C)c(C)c(Cn2ccc3c(/C=N\NC(=O)C(/C=C\C=O)=C/CN(C)C)cccc32)c1C
• InChI: InChI=1S/C29H34N4O2/c1-20-17-21(2)23(4)27(22(20)3)19-33-15-13-26-25(9-7-11-28(26)33)18-30-31-29(35)24(10-8-16-34)12-14-32(5)6/h7-13,15-18H,14,19H2,1-6H3,(H,31,35)/b10-8-,24-12+,30-18-
• InChIKey: APPOWXBXXPWMST-WLCZJTIZSA-N
• XLogP: 4.62
• TPSA: 66.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide?

The IUPAC name of (Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide (CID 123731877) is (Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide.

What is the SMILES notation for (Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide?

The canonical SMILES for (Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide is Cc1cc(C)c(C)c(Cn2ccc3c(/C=N\NC(=O)C(/C=C\C=O)=C/CN(C)C)cccc32)c1C.

What is the InChIKey of (Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide?

The InChIKey is APPOWXBXXPWMST-WLCZJTIZSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-20-17-21(2)23(4)27(22(20)3)19-33-15-13-26-25(9-7-11-28(26)33)18-30-31-29(35)24(10-8-16-34)12-14-32(5)6/h7-13,15-18H,14,19H2,1-6H3,(H,31,35)/b10-8-,24-12+,30-18-.

What are the key properties of (Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide?

(Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide has a molecular weight of 470.62 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide is sourced from PubChem (CID 123731877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).