(E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide

C27H18F3N3O — CID 130247667

About (E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide

(E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (PubChem CID 130247667) has the molecular formula C27H18F3N3O and a molecular weight of 457.46 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
• PubChem CID: 130247667
• Molecular Formula: C27H18F3N3O
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.14
• IUPAC Name: (E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cc(F)cc(F)c1)NCc1cc2c([nH]c3ccccc32)c(-c2cccc(F)c2)n1
• InChI: InChI=1S/C27H18F3N3O/c28-18-5-3-4-17(12-18)26-27-23(22-6-1-2-7-24(22)33-27)14-21(32-26)15-31-25(34)9-8-16-10-19(29)13-20(30)11-16/h1-14,33H,15H2,(H,31,34)/b9-8+
• InChIKey: CAWLEBDSHLBBAK-CMDGGOBGSA-N
• XLogP: 6.13
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide (CID 130247667) is (E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is O=C(/C=C/c1cc(F)cc(F)c1)NCc1cc2c([nH]c3ccccc32)c(-c2cccc(F)c2)n1.

What is the InChIKey of (E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?

The InChIKey is CAWLEBDSHLBBAK-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H18F3N3O/c28-18-5-3-4-17(12-18)26-27-23(22-6-1-2-7-24(22)33-27)14-21(32-26)15-31-25(34)9-8-16-10-19(29)13-20(30)11-16/h1-14,33H,15H2,(H,31,34)/b9-8+.

What are the key properties of (E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide?

(E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide has a molecular weight of 457.46 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,5-difluorophenyl)-N-[[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 130247667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).