2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide

C28H22N4O2 — CID 3385312

About 2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide

2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide (PubChem CID 3385312) has the molecular formula C28H22N4O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
• PubChem CID: 3385312
• Molecular Formula: C28H22N4O2
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.17
• IUPAC Name: 2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1cccc(NC(=O)C(C#N)=Cc2cn(Cc3ccccc3C#N)c3ccccc23)c1
• InChI: InChI=1S/C28H22N4O2/c1-2-34-25-11-7-10-24(15-25)31-28(33)22(17-30)14-23-19-32(27-13-6-5-12-26(23)27)18-21-9-4-3-8-20(21)16-29/h3-15,19H,2,18H2,1H3,(H,31,33)
• InChIKey: PVXRUJWHRDJWED-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 90.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide (CID 3385312) is 2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide is CCOc1cccc(NC(=O)C(C#N)=Cc2cn(Cc3ccccc3C#N)c3ccccc23)c1.

What is the InChIKey of 2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide?

The InChIKey is PVXRUJWHRDJWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2/c1-2-34-25-11-7-10-24(15-25)31-28(33)22(17-30)14-23-19-32(27-13-6-5-12-26(23)27)18-21-9-4-3-8-20(21)16-29/h3-15,19H,2,18H2,1H3,(H,31,33).

What are the key properties of 2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide?

2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide has a molecular weight of 446.51 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3385312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).