(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

C22H19ClN2O3 — CID 7481269

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 7481269) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
• PubChem CID: 7481269
• Molecular Formula: C22H19ClN2O3
• Molecular Weight: 394.86 g/mol
• Exact Mass: 394.11
• IUPAC Name: (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc(Cl)c1OC
• InChI: InChI=1S/C22H19ClN2O3/c1-4-28-19-11-14(10-17(23)22(19)27-3)9-15(12-24)21(26)20-13(2)25-18-8-6-5-7-16(18)20/h5-11,25H,4H2,1-3H3/b15-9+
• InChIKey: JJQGWLWOCHCQSM-OQLLNIDSSA-N
• XLogP: 5.33
• TPSA: 75.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.86
LogP ≤ 5	5.33
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)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile (CID 7481269) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is CCOc1cc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc(Cl)c1OC.

What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

The InChIKey is JJQGWLWOCHCQSM-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-4-28-19-11-14(10-17(23)22(19)27-3)9-15(12-24)21(26)20-13(2)25-18-8-6-5-7-16(18)20/h5-11,25H,4H2,1-3H3/b15-9+.

What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile?

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 394.86 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 7481269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).