N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide

C27H29N5O — CID 19260382

About N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide

N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide (PubChem CID 19260382) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide.

Molecular Properties

• Compound Name: N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide
• PubChem CID: 19260382
• Molecular Formula: C27H29N5O
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.24
• IUPAC Name: N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide
• SMILES: CCOc1ccc(/N=C(/N/N=C/C=C2N(C)c3ccccc3C2(C)C)c2ccccn2)cc1
• InChI: InChI=1S/C27H29N5O/c1-5-33-21-15-13-20(14-16-21)30-26(23-11-8-9-18-28-23)31-29-19-17-25-27(2,3)22-10-6-7-12-24(22)32(25)4/h6-19H,5H2,1-4H3,(H,30,31)/b25-17?,29-19+
• InChIKey: OROYHSOPEVHPBD-DIBWVBMASA-N
• XLogP: 5.45
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide?

The IUPAC name of N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide (CID 19260382) is N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide.

What is the SMILES notation for N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide?

The canonical SMILES for N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide is CCOc1ccc(/N=C(/N/N=C/C=C2N(C)c3ccccc3C2(C)C)c2ccccn2)cc1.

What is the InChIKey of N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide?

The InChIKey is OROYHSOPEVHPBD-DIBWVBMASA-N. The full InChI is InChI=1S/C27H29N5O/c1-5-33-21-15-13-20(14-16-21)30-26(23-11-8-9-18-28-23)31-29-19-17-25-27(2,3)22-10-6-7-12-24(22)32(25)4/h6-19H,5H2,1-4H3,(H,30,31)/b25-17?,29-19+.

What are the key properties of N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide?

N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide has a molecular weight of 439.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-ethoxyphenyl)-N-[(E)-2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]pyridine-2-carboximidamide is sourced from PubChem (CID 19260382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).