(E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile

C28H25ClN2O3 — CID 6252353

About (E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile

(E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile (PubChem CID 6252353) has the molecular formula C28H25ClN2O3 and a molecular weight of 472.97 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
• PubChem CID: 6252353
• Molecular Formula: C28H25ClN2O3
• Molecular Weight: 472.97 g/mol
• Exact Mass: 472.16
• IUPAC Name: (E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)N2CCc3ccccc32)cc(Cl)c1OCc1cccc(C)c1
• InChI: InChI=1S/C28H25ClN2O3/c1-3-33-26-16-21(15-24(29)27(26)34-18-20-8-6-7-19(2)13-20)14-23(17-30)28(32)31-12-11-22-9-4-5-10-25(22)31/h4-10,13-16H,3,11-12,18H2,1-2H3/b23-14+
• InChIKey: FSTZXHAFMWHZHG-OEAKJJBVSA-N
• XLogP: 6.12
• TPSA: 62.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.97
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
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)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile (CID 6252353) is (E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile is CCOc1cc(/C=C(\C#N)C(=O)N2CCc3ccccc32)cc(Cl)c1OCc1cccc(C)c1.

What is the InChIKey of (E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?

The InChIKey is FSTZXHAFMWHZHG-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H25ClN2O3/c1-3-33-26-16-21(15-24(29)27(26)34-18-20-8-6-7-19(2)13-20)14-23(17-30)28(32)31-12-11-22-9-4-5-10-25(22)31/h4-10,13-16H,3,11-12,18H2,1-2H3/b23-14+.

What are the key properties of (E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile?

(E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile has a molecular weight of 472.97 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 6252353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).