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

C27H30F2N2O — CID 158318589

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

(E)-4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methylphenyl]but-3-en-2-one (PubChem CID 158318589) has the molecular formula C27H30F2N2O and a molecular weight of 436.55 g/mol. Its IUPAC name is (E)-4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methylphenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methylphenyl]but-3-en-2-one
• PubChem CID: 158318589
• Molecular Formula: C27H30F2N2O
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.23
• IUPAC Name: (E)-4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methylphenyl]but-3-en-2-one
• SMILES: CC(=O)/C=C/c1cc(C)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
• InChI: InChI=1S/C27H30F2N2O/c1-16-12-19(11-10-18(3)32)14-22(28)24(16)26-25-21(20-8-6-7-9-23(20)30-25)13-17(2)31(26)15-27(4,5)29/h6-12,14,17,26,30H,13,15H2,1-5H3/b11-10+/t17-,26-/m1/s1
• InChIKey: GOOIPHFVXFHWLF-XWBGKLNQSA-N
• XLogP: 6.30
• 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	436.55
LogP ≤ 5	6.30
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-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methylphenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methylphenyl]but-3-en-2-one (CID 158318589) is (E)-4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methylphenyl]but-3-en-2-one.

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

The canonical SMILES for (E)-4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methylphenyl]but-3-en-2-one is CC(=O)/C=C/c1cc(C)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1.

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

The InChIKey is GOOIPHFVXFHWLF-XWBGKLNQSA-N. The full InChI is InChI=1S/C27H30F2N2O/c1-16-12-19(11-10-18(3)32)14-22(28)24(16)26-25-21(20-8-6-7-9-23(20)30-25)13-17(2)31(26)15-27(4,5)29/h6-12,14,17,26,30H,13,15H2,1-5H3/b11-10+/t17-,26-/m1/s1.

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

(E)-4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methylphenyl]but-3-en-2-one has a molecular weight of 436.55 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 158318589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).