(E)-4-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one

C105H108Cl2F12N8O4 — CID 158777830

About (E)-4-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one

(E)-4-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one (PubChem CID 158777830) has the molecular formula C105H108Cl2F12N8O4 and a molecular weight of 1844.95 g/mol. Its IUPAC name is (E)-4-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-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-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one
• PubChem CID: 158777830
• Molecular Formula: C105H108Cl2F12N8O4
• Molecular Weight: 1844.95 g/mol
• Exact Mass: 1842.77
• IUPAC Name: (E)-4-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-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]c4cc(Cl)ccc4c3CC(C)N2CC(C)(C)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(Cl)cc4c3CC(C)N2CC(C)(C)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)C)c(F)c1.CCC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(/C=C/C(C)=O)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C27H29F3N2O.2C26H26ClF3N2O.C26H27F3N2O/c1-5-18-14-20-19-8-6-7-9-23(19)31-25(20)26(32(18)15-27(3,4)30)24-21(28)12-17(13-22(24)29)11-10-16(2)33;1-14-9-19-18-12-17(27)7-8-22(18)31-24(19)25(32(14)13-26(3,4)30)23-20(28)10-16(11-21(23)29)6-5-15(2)33;1-14-9-19-18-8-7-17(27)12-22(18)31-24(19)25(32(14)13-26(3,4)30)23-20(28)10-16(11-21(23)29)6-5-15(2)33;1-14(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/h6-13,18,26,31H,5,14-15H2,1-4H3;2*5-8,10-12,14,25,31H,9,13H2,1-4H3;5-8,10-12,14-15,26,30H,9,13H2,1-4H3/b11-10+;3*6-5+
• InChIKey: IQRRNSUHLRZWMI-JWVQTBTPSA-N
• XLogP: 26.27
• TPSA: 144.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1844.95
LogP ≤ 5	26.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-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-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one (CID 158777830) is (E)-4-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-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-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-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-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-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]c4cc(Cl)ccc4c3CC(C)N2CC(C)(C)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(Cl)cc4c3CC(C)N2CC(C)(C)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)C)c(F)c1.CCC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(/C=C/C(C)=O)cc2F)N1CC(C)(C)F.

What is the InChIKey of (E)-4-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one?

The InChIKey is IQRRNSUHLRZWMI-JWVQTBTPSA-N. The full InChI is InChI=1S/C27H29F3N2O.2C26H26ClF3N2O.C26H27F3N2O/c1-5-18-14-20-19-8-6-7-9-23(19)31-25(20)26(32(18)15-27(3,4)30)24-21(28)12-17(13-22(24)29)11-10-16(2)33;1-14-9-19-18-12-17(27)7-8-22(18)31-24(19)25(32(14)13-26(3,4)30)23-20(28)10-16(11-21(23)29)6-5-15(2)33;1-14-9-19-18-8-7-17(27)12-22(18)31-24(19)25(32(14)13-26(3,4)30)23-20(28)10-16(11-21(23)29)6-5-15(2)33;1-14(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/h6-13,18,26,31H,5,14-15H2,1-4H3;2*5-8,10-12,14,25,31H,9,13H2,1-4H3;5-8,10-12,14-15,26,30H,9,13H2,1-4H3/b11-10+;3*6-5+.

What are the key properties of (E)-4-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one?

(E)-4-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one has a molecular weight of 1844.95 g/mol, XLogP of 26.27, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-[6-chloro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one;(E)-4-[4-[7-chloro-2-(2-fluoro-2-methylpropyl)-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-[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-[4-[3-ethyl-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]but-3-en-2-one is sourced from PubChem (CID 158777830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).