(E)-4-[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]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one

C103H101F14N5O6S — CID 158677542

About (E)-4-[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]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one

(E)-4-[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]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one (PubChem CID 158677542) has the molecular formula C103H101F14N5O6S and a molecular weight of 1803.01 g/mol. Its IUPAC name is (E)-4-[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]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[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]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one
• PubChem CID: 158677542
• Molecular Formula: C103H101F14N5O6S
• Molecular Weight: 1803.01 g/mol
• Exact Mass: 1801.72
• IUPAC Name: (E)-4-[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]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one
• SMILES: CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)(C)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3oc4ccccc4c3CC(C)N2CC(C)(C)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3oc4ccccc4c3CC(C)N2CC(C)(F)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3sc4ccccc4c3CC(C)N2CC(C)(C)F)c(F)c1
• InChI: InChI=1S/C26H26F4N2O.C26H26F3NO2.C26H26F3NOS.C25H23F4NO2/c1-14-9-19-18-12-17(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;2*1-15-11-19-18-7-5-6-8-22(18)32-25(19)24(30(15)14-26(3,4)29)23-20(27)12-17(13-21(23)28)10-9-16(2)31;1-14-10-18-17-6-4-5-7-21(17)32-24(18)23(30(14)13-25(3,28)29)22-19(26)11-16(12-20(22)27)9-8-15(2)31/h5-8,10-12,14,25,31H,9,13H2,1-4H3;2*5-10,12-13,15,24H,11,14H2,1-4H3;4-9,11-12,14,23H,10,13H2,1-3H3/b6-5+;2*10-9+;9-8+
• InChIKey: IESBLACQDCJAKL-LQXHSYMUSA-N
• XLogP: 25.84
• TPSA: 123.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.01
LogP ≤ 5	25.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-2-(2-fluoro-2-methylpropyl)-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)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[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]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one (CID 158677542) is (E)-4-[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]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one.

What is the SMILES notation for (E)-4-[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]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-[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]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one is CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)(C)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3oc4ccccc4c3CC(C)N2CC(C)(C)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3oc4ccccc4c3CC(C)N2CC(C)(F)F)c(F)c1.CC(=O)/C=C/c1cc(F)c(C2c3sc4ccccc4c3CC(C)N2CC(C)(C)F)c(F)c1.

What is the InChIKey of (E)-4-[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]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one?

The InChIKey is IESBLACQDCJAKL-LQXHSYMUSA-N. The full InChI is InChI=1S/C26H26F4N2O.C26H26F3NO2.C26H26F3NOS.C25H23F4NO2/c1-14-9-19-18-12-17(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;2*1-15-11-19-18-7-5-6-8-22(18)32-25(19)24(30(15)14-26(3,4)29)23-20(27)12-17(13-21(23)28)10-9-16(2)31;1-14-10-18-17-6-4-5-7-21(17)32-24(18)23(30(14)13-25(3,28)29)22-19(26)11-16(12-20(22)27)9-8-15(2)31/h5-8,10-12,14,25,31H,9,13H2,1-4H3;2*5-10,12-13,15,24H,11,14H2,1-4H3;4-9,11-12,14,23H,10,13H2,1-3H3/b6-5+;2*10-9+;9-8+.

What are the key properties of (E)-4-[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]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one?

(E)-4-[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]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one has a molecular weight of 1803.01 g/mol, XLogP of 25.84, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[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]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]but-3-en-2-one;(E)-4-[4-[2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]but-3-en-2-one is sourced from PubChem (CID 158677542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).