2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C21H16ClN3O3 — CID 71552161

About 2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 71552161) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
• PubChem CID: 71552161
• Molecular Formula: C21H16ClN3O3
• Molecular Weight: 393.83 g/mol
• Exact Mass: 393.09
• IUPAC Name: 2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
• SMILES: CN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2cc(Cl)ccc12)c1ccccc1
• InChI: InChI=1S/C21H16ClN3O3/c1-24(17-5-3-2-4-6-17)21(28)14(11-23)9-15-12-25(13-20(26)27)19-10-16(22)7-8-18(15)19/h2-10,12H,13H2,1H3,(H,26,27)/b14-9+
• InChIKey: GQSXBKJRKCSACG-NTEUORMPSA-N
• XLogP: 3.95
• 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	393.83
LogP ≤ 5	3.95
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-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 71552161) is 2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is CN(C(=O)/C(C#N)=C/c1cn(CC(=O)O)c2cc(Cl)ccc12)c1ccccc1.

What is the InChIKey of 2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The InChIKey is GQSXBKJRKCSACG-NTEUORMPSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-24(17-5-3-2-4-6-17)21(28)14(11-23)9-15-12-25(13-20(26)27)19-10-16(22)7-8-18(15)19/h2-10,12H,13H2,1H3,(H,26,27)/b14-9+.

What are the key properties of 2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 393.83 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-3-[(E)-2-cyano-3-(N-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 71552161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).