(E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid

C31H24FN3O3 — CID 118367934

About (E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 118367934) has the molecular formula C31H24FN3O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is (E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid
• PubChem CID: 118367934
• Molecular Formula: C31H24FN3O3
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.18
• IUPAC Name: (E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid
• SMILES: Cn1ncc2cc(-c3ccc(CN(C(=O)c4ccccc4)c4cc(F)cc(/C=C/C(=O)O)c4)cc3)ccc21
• InChI: InChI=1S/C31H24FN3O3/c1-34-29-13-12-25(17-26(29)19-33-34)23-10-7-21(8-11-23)20-35(31(38)24-5-3-2-4-6-24)28-16-22(9-14-30(36)37)15-27(32)18-28/h2-19H,20H2,1H3,(H,36,37)/b14-9+
• InChIKey: PXBYSCSPIXONOQ-NTEUORMPSA-N
• XLogP: 6.32
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid (CID 118367934) is (E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid is Cn1ncc2cc(-c3ccc(CN(C(=O)c4ccccc4)c4cc(F)cc(/C=C/C(=O)O)c4)cc3)ccc21.

What is the InChIKey of (E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid?

The InChIKey is PXBYSCSPIXONOQ-NTEUORMPSA-N. The full InChI is InChI=1S/C31H24FN3O3/c1-34-29-13-12-25(17-26(29)19-33-34)23-10-7-21(8-11-23)20-35(31(38)24-5-3-2-4-6-24)28-16-22(9-14-30(36)37)15-27(32)18-28/h2-19H,20H2,1H3,(H,36,37)/b14-9+.

What are the key properties of (E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid?

(E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 505.55 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[benzoyl-[[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 118367934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).