(E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one

C102H99F15N8O6 — CID 160601900

About (E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one

(E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one (PubChem CID 160601900) has the molecular formula C102H99F15N8O6 and a molecular weight of 1817.93 g/mol. Its IUPAC name is (E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one
• PubChem CID: 160601900
• Molecular Formula: C102H99F15N8O6
• Molecular Weight: 1817.93 g/mol
• Exact Mass: 1816.74
• IUPAC Name: (E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one
• SMILES: CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(O)cc4c3CC(C)N2CC(C)(C)F)c(F)c1.CC(=O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)c(F)c1.CC(=O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC2(F)CC2)c(F)c1.COc1ccc2c3c([nH]c2c1)C(c1c(F)cc(/C=C/C(C)=O)cc1F)N(CC(C)(F)F)C(C)C3
• InChI: InChI=1S/C26H26F4N2O2.C26H27F3N2O2.C26H25F3N2O.C24H21F5N2O/c1-14-9-19-18-8-7-17(34-4)12-22(18)31-24(19)25(32(14)13-26(3,29)30)23-20(27)10-16(11-21(23)28)6-5-15(2)33;1-14-9-19-18-12-17(33)7-8-22(18)30-24(19)25(31(14)13-26(3,4)29)23-20(27)10-16(11-21(23)28)6-5-15(2)32;1-15-11-19-18-5-3-4-6-22(18)30-24(19)25(31(15)14-26(29)9-10-26)23-20(27)12-17(13-21(23)28)8-7-16(2)32;1-13-9-17-16-5-3-4-6-20(16)30-22(17)23(31(13)12-24(27,28)29)21-18(25)10-15(11-19(21)26)8-7-14(2)32/h5-8,10-12,14,25,31H,9,13H2,1-4H3;5-8,10-12,14,25,30,33H,9,13H2,1-4H3;3-8,12-13,15,25,30H,9-11,14H2,1-2H3;3-8,10-11,13,23,30H,9,12H2,1-2H3/b2*6-5+;2*8-7+/t;;15-,25-;13-,23-/m..11/s1
• InChIKey: REJPCIBDMUAAAJ-UIURZAKSSA-N
• XLogP: 23.72
• TPSA: 173.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1817.93
LogP ≤ 5	23.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one (CID 160601900) is (E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one.

What is the SMILES notation for (E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one is CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(O)cc4c3CC(C)N2CC(C)(C)F)c(F)c1.CC(=O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)c(F)c1.CC(=O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC2(F)CC2)c(F)c1.COc1ccc2c3c([nH]c2c1)C(c1c(F)cc(/C=C/C(C)=O)cc1F)N(CC(C)(F)F)C(C)C3.

What is the InChIKey of (E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one?

The InChIKey is REJPCIBDMUAAAJ-UIURZAKSSA-N. The full InChI is InChI=1S/C26H26F4N2O2.C26H27F3N2O2.C26H25F3N2O.C24H21F5N2O/c1-14-9-19-18-8-7-17(34-4)12-22(18)31-24(19)25(32(14)13-26(3,29)30)23-20(27)10-16(11-21(23)28)6-5-15(2)33;1-14-9-19-18-12-17(33)7-8-22(18)30-24(19)25(31(14)13-26(3,4)29)23-20(27)10-16(11-21(23)28)6-5-15(2)32;1-15-11-19-18-5-3-4-6-22(18)30-24(19)25(31(15)14-26(29)9-10-26)23-20(27)12-17(13-21(23)28)8-7-16(2)32;1-13-9-17-16-5-3-4-6-20(16)30-22(17)23(31(13)12-24(27,28)29)21-18(25)10-15(11-19(21)26)8-7-14(2)32/h5-8,10-12,14,25,31H,9,13H2,1-4H3;5-8,10-12,14,25,30,33H,9,13H2,1-4H3;3-8,12-13,15,25,30H,9-11,14H2,1-2H3;3-8,10-11,13,23,30H,9,12H2,1-2H3/b2*6-5+;2*8-7+/t;;15-,25-;13-,23-/m..11/s1.

What are the key properties of (E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one?

(E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one has a molecular weight of 1817.93 g/mol, XLogP of 23.72, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-7-methoxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one is sourced from PubChem (CID 160601900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).