methyl 3-[3-[benzoyl-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate

C32H26FN3O3 — CID 123554430

About methyl 3-[3-[benzoyl-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate

methyl 3-[3-[benzoyl-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 123554430) has the molecular formula C32H26FN3O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is methyl 3-[3-[benzoyl-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[3-[benzoyl-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 123554430
• Molecular Formula: C32H26FN3O3
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.20
• IUPAC Name: methyl 3-[3-[benzoyl-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)C=Cc1cccc(N(Cc2ccc(-c3ccc4c(cnn4C)c3)cc2F)C(=O)c2ccccc2)c1
• InChI: InChI=1S/C32H26FN3O3/c1-35-30-15-14-24(18-27(30)20-34-35)25-12-13-26(29(33)19-25)21-36(32(38)23-8-4-3-5-9-23)28-10-6-7-22(17-28)11-16-31(37)39-2/h3-20H,21H2,1-2H3
• InChIKey: QWMSCOYJUGHSTM-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[3-[benzoyl-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate (CID 123554430) is methyl 3-[3-[benzoyl-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate.

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

The canonical SMILES for methyl 3-[3-[benzoyl-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)C=Cc1cccc(N(Cc2ccc(-c3ccc4c(cnn4C)c3)cc2F)C(=O)c2ccccc2)c1.

What is the InChIKey of methyl 3-[3-[benzoyl-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is QWMSCOYJUGHSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O3/c1-35-30-15-14-24(18-27(30)20-34-35)25-12-13-26(29(33)19-25)21-36(32(38)23-8-4-3-5-9-23)28-10-6-7-22(17-28)11-16-31(37)39-2/h3-20H,21H2,1-2H3.

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

methyl 3-[3-[benzoyl-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 519.58 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[benzoyl-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 123554430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).