(E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile

C31H30N2O4 — CID 6138140

About (E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile

(E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile (PubChem CID 6138140) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is (E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile
• PubChem CID: 6138140
• Molecular Formula: C31H30N2O4
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.22
• IUPAC Name: (E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile
• SMILES: C=CCc1ccccc1OCCOc1ccc(/C=C(\C#N)C(=O)N2CCc3ccccc32)cc1OCC
• InChI: InChI=1S/C31H30N2O4/c1-3-9-25-11-6-8-13-28(25)36-18-19-37-29-15-14-23(21-30(29)35-4-2)20-26(22-32)31(34)33-17-16-24-10-5-7-12-27(24)33/h3,5-8,10-15,20-21H,1,4,9,16-19H2,2H3/b26-20+
• InChIKey: KGECMPXCLVOVHQ-LHLOQNFPSA-N
• XLogP: 5.77
• TPSA: 71.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile (CID 6138140) is (E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile is C=CCc1ccccc1OCCOc1ccc(/C=C(\C#N)C(=O)N2CCc3ccccc32)cc1OCC.

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

The InChIKey is KGECMPXCLVOVHQ-LHLOQNFPSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-3-9-25-11-6-8-13-28(25)36-18-19-37-29-15-14-23(21-30(29)35-4-2)20-26(22-32)31(34)33-17-16-24-10-5-7-12-27(24)33/h3,5-8,10-15,20-21H,1,4,9,16-19H2,2H3/b26-20+.

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

(E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile has a molecular weight of 494.59 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(2,3-dihydroindole-1-carbonyl)-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 6138140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).