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

C26H27F3N2O — CID 158777831

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

(E)-4-[3,5-difluoro-4-[6-fluoro-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one (PubChem CID 158777831) has the molecular formula C26H27F3N2O and a molecular weight of 440.51 g/mol. Its IUPAC name is (E)-4-[3,5-difluoro-4-[6-fluoro-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[3,5-difluoro-4-[6-fluoro-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one
• PubChem CID: 158777831
• Molecular Formula: C26H27F3N2O
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.21
• IUPAC Name: (E)-4-[3,5-difluoro-4-[6-fluoro-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one
• SMILES: CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)C)c(F)c1
• InChI: InChI=1S/C26H27F3N2O/c1-14(2)13-31-15(3)9-20-19-12-18(27)7-8-23(19)30-25(20)26(31)24-21(28)10-17(11-22(24)29)6-5-16(4)32/h5-8,10-12,14-15,26,30H,9,13H2,1-4H3/b6-5+
• InChIKey: VPRGNQNUSUYSCW-AATRIKPKSA-N
• XLogP: 6.18
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (E)-4-[3,5-difluoro-4-[6-fluoro-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[3,5-difluoro-4-[6-fluoro-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one (CID 158777831) is (E)-4-[3,5-difluoro-4-[6-fluoro-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one.

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

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

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

The InChIKey is VPRGNQNUSUYSCW-AATRIKPKSA-N. The full InChI is InChI=1S/C26H27F3N2O/c1-14(2)13-31-15(3)9-20-19-12-18(27)7-8-23(19)30-25(20)26(31)24-21(28)10-17(11-22(24)29)6-5-16(4)32/h5-8,10-12,14-15,26,30H,9,13H2,1-4H3/b6-5+.

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

(E)-4-[3,5-difluoro-4-[6-fluoro-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one has a molecular weight of 440.51 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[3,5-difluoro-4-[6-fluoro-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158777831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).