methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate

C26H26F4N2O2 — CID 145426483

About methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate

methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate (PubChem CID 145426483) has the molecular formula C26H26F4N2O2 and a molecular weight of 474.50 g/mol. Its IUPAC name is methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
• PubChem CID: 145426483
• Molecular Formula: C26H26F4N2O2
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.19
• IUPAC Name: methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)(C)F)c(F)c1
• InChI: InChI=1S/C26H26F4N2O2/c1-14-9-18-17-12-16(27)6-7-21(17)31-24(18)25(32(14)13-26(2,3)30)23-19(28)10-15(11-20(23)29)5-8-22(33)34-4/h5-8,10-12,14,25,31H,9,13H2,1-4H3/b8-5+
• InChIKey: DHVVEZHLQYHDNB-VMPITWQZSA-N
• XLogP: 5.86
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate (CID 145426483) is methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)(C)F)c(F)c1.

What is the InChIKey of methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?

The InChIKey is DHVVEZHLQYHDNB-VMPITWQZSA-N. The full InChI is InChI=1S/C26H26F4N2O2/c1-14-9-18-17-12-16(27)6-7-21(17)31-24(18)25(32(14)13-26(2,3)30)23-19(28)10-15(11-20(23)29)5-8-22(33)34-4/h5-8,10-12,14,25,31H,9,13H2,1-4H3/b8-5+.

What are the key properties of methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?

methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate has a molecular weight of 474.50 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 145426483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).