2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile

C30H30N2O4 — CID 5030377

About 2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile

2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile (PubChem CID 5030377) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile
• PubChem CID: 5030377
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: 2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile
• SMILES: CCOc1cc(C=C(C#N)C(=O)N2CCc3ccccc32)ccc1OCCOc1c(C)cccc1C
• InChI: InChI=1S/C30H30N2O4/c1-4-34-28-19-23(12-13-27(28)35-16-17-36-29-21(2)8-7-9-22(29)3)18-25(20-31)30(33)32-15-14-24-10-5-6-11-26(24)32/h5-13,18-19H,4,14-17H2,1-3H3
• InChIKey: DHAQWXDHRXFGRY-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 71.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.66
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile?

The IUPAC name of 2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile (CID 5030377) is 2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile.

What is the SMILES notation for 2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile?

The canonical SMILES for 2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile is CCOc1cc(C=C(C#N)C(=O)N2CCc3ccccc32)ccc1OCCOc1c(C)cccc1C.

What is the InChIKey of 2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile?

The InChIKey is DHAQWXDHRXFGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-4-34-28-19-23(12-13-27(28)35-16-17-36-29-21(2)8-7-9-22(29)3)18-25(20-31)30(33)32-15-14-24-10-5-6-11-26(24)32/h5-13,18-19H,4,14-17H2,1-3H3.

What are the key properties of 2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile?

2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile has a molecular weight of 482.58 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydroindole-1-carbonyl)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 5030377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).