(E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide

C30H29N3O2 — CID 21234325

About (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 21234325) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide
• PubChem CID: 21234325
• Molecular Formula: C30H29N3O2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.23
• IUPAC Name: (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide
• SMILES: Cc1ccc(C)c(OCCn2cc(/C=C(\C#N)C(=O)Nc3cccc(C)c3C)c3ccccc32)c1
• InChI: InChI=1S/C30H29N3O2/c1-20-12-13-22(3)29(16-20)35-15-14-33-19-25(26-9-5-6-11-28(26)33)17-24(18-31)30(34)32-27-10-7-8-21(2)23(27)4/h5-13,16-17,19H,14-15H2,1-4H3,(H,32,34)/b24-17+
• InChIKey: NWVACEKMLYUDQF-JJIBRWJFSA-N
• XLogP: 6.50
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide (CID 21234325) is (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide is Cc1ccc(C)c(OCCn2cc(/C=C(\C#N)C(=O)Nc3cccc(C)c3C)c3ccccc32)c1.

What is the InChIKey of (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide?

The InChIKey is NWVACEKMLYUDQF-JJIBRWJFSA-N. The full InChI is InChI=1S/C30H29N3O2/c1-20-12-13-22(3)29(16-20)35-15-14-33-19-25(26-9-5-6-11-28(26)33)17-24(18-31)30(34)32-27-10-7-8-21(2)23(27)4/h5-13,16-17,19H,14-15H2,1-4H3,(H,32,34)/b24-17+.

What are the key properties of (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide?

(E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 463.58 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 21234325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).