2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C22H19N3O4 — CID 67273619

About 2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 67273619) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
• PubChem CID: 67273619
• Molecular Formula: C22H19N3O4
• Molecular Weight: 389.41 g/mol
• Exact Mass: 389.14
• IUPAC Name: 2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
• SMILES: COc1ccc(C)c(NC(=O)C(C#N)=Cc2cn(CC(=O)O)c3ccccc23)c1
• InChI: InChI=1S/C22H19N3O4/c1-14-7-8-17(29-2)10-19(14)24-22(28)15(11-23)9-16-12-25(13-21(26)27)20-6-4-3-5-18(16)20/h3-10,12H,13H2,1-2H3,(H,24,28)(H,26,27)
• InChIKey: RHCUNCFEPOENRU-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 104.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.41
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 67273619) is 2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is COc1ccc(C)c(NC(=O)C(C#N)=Cc2cn(CC(=O)O)c3ccccc23)c1.

What is the InChIKey of 2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The InChIKey is RHCUNCFEPOENRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-14-7-8-17(29-2)10-19(14)24-22(28)15(11-23)9-16-12-25(13-21(26)27)20-6-4-3-5-18(16)20/h3-10,12H,13H2,1-2H3,(H,24,28)(H,26,27).

What are the key properties of 2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 389.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67273619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).