2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C21H16BrN3O3 — CID 67273793

About 2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 67273793) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is 2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
• PubChem CID: 67273793
• Molecular Formula: C21H16BrN3O3
• Molecular Weight: 438.28 g/mol
• Exact Mass: 437.04
• IUPAC Name: 2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
• SMILES: CN(C(=O)C(C#N)=Cc1cn(CC(=O)O)c2ccccc12)c1ccc(Br)cc1
• InChI: InChI=1S/C21H16BrN3O3/c1-24(17-8-6-16(22)7-9-17)21(28)14(11-23)10-15-12-25(13-20(26)27)19-5-3-2-4-18(15)19/h2-10,12H,13H2,1H3,(H,26,27)
• InChIKey: XYYJWRAXXWXCTC-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.28
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 67273793) is 2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is CN(C(=O)C(C#N)=Cc1cn(CC(=O)O)c2ccccc12)c1ccc(Br)cc1.

What is the InChIKey of 2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The InChIKey is XYYJWRAXXWXCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c1-24(17-8-6-16(22)7-9-17)21(28)14(11-23)10-15-12-25(13-20(26)27)19-5-3-2-4-18(15)19/h2-10,12H,13H2,1H3,(H,26,27).

What are the key properties of 2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 438.28 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(4-bromo-N-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67273793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).