2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid

C26H23ClN4O4 — CID 175259809

About 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid

2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid (PubChem CID 175259809) has the molecular formula C26H23ClN4O4 and a molecular weight of 490.95 g/mol. Its IUPAC name is 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid
• PubChem CID: 175259809
• Molecular Formula: C26H23ClN4O4
• Molecular Weight: 490.95 g/mol
• Exact Mass: 490.14
• IUPAC Name: 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid
• SMILES: CC(/N=C/c1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nn(C)c2c1)C(=O)O
• InChI: InChI=1S/C26H23ClN4O4/c1-15(26(32)33)28-14-16-6-8-19-21(12-16)31(2)30-25(19)29-20-5-3-4-18(24(20)27)17-7-9-22-23(13-17)35-11-10-34-22/h3-9,12-15H,10-11H2,1-2H3,(H,29,30)(H,32,33)/b28-14+
• InChIKey: VRNDGRMVYDTTEB-CCVNUDIWSA-N
• XLogP: 5.30
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.95
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid?

The IUPAC name of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid (CID 175259809) is 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid.

What is the SMILES notation for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid?

The canonical SMILES for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid is CC(/N=C/c1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nn(C)c2c1)C(=O)O.

What is the InChIKey of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid?

The InChIKey is VRNDGRMVYDTTEB-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H23ClN4O4/c1-15(26(32)33)28-14-16-6-8-19-21(12-16)31(2)30-25(19)29-20-5-3-4-18(24(20)27)17-7-9-22-23(13-17)35-11-10-34-22/h3-9,12-15H,10-11H2,1-2H3,(H,29,30)(H,32,33)/b28-14+.

What are the key properties of 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid?

2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid has a molecular weight of 490.95 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)anilino]-1-methylindazol-6-yl]methylideneamino]propanoic acid is sourced from PubChem (CID 175259809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).