(E)-4-[3-chloro-5-fluoro-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-dichloro-4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-dichloro-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-dichloro-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;methane

C104H105Cl7F9N7O5 — CID 158080398

About (E)-4-[3-chloro-5-fluoro-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-dichloro-4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-dichloro-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-dichloro-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;methane

(E)-4-[3-chloro-5-fluoro-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-dichloro-4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-dichloro-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-dichloro-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;methane (PubChem CID 158080398) has the molecular formula C104H105Cl7F9N7O5 and a molecular weight of 1952.18 g/mol. Its IUPAC name is (E)-4-[3-chloro-5-fluoro-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-dichloro-4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-dichloro-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-dichloro-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;methane.

Molecular Properties

• Compound Name: (E)-4-[3-chloro-5-fluoro-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-dichloro-4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-dichloro-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-dichloro-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;methane
• PubChem CID: 158080398
• Molecular Formula: C104H105Cl7F9N7O5
• Molecular Weight: 1952.18 g/mol
• Exact Mass: 1947.59
• IUPAC Name: (E)-4-[3-chloro-5-fluoro-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-dichloro-4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-dichloro-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-dichloro-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;methane
• SMILES: C.CC(=O)/C=C/c1cc(Cl)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)(C)F)c(Cl)c1.CC(=O)/C=C/c1cc(Cl)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)(F)F)c(Cl)c1.CC(=O)/C=C/c1cc(Cl)c(C2c3oc4ccccc4c3CC(C)N2CC(C)(C)F)c(Cl)c1.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)(C)F)c(Cl)c1
• InChI: InChI=1S/C26H26Cl2F2N2O.C26H26Cl2FNO2.C26H26ClF3N2O.C25H23Cl2F3N2O.CH4/c1-14-9-19-18-12-17(29)7-8-22(18)31-24(19)25(32(14)13-26(3,4)30)23-20(27)10-16(11-21(23)28)6-5-15(2)33;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;1-14-9-19-18-12-17(28)7-8-22(18)31-24(19)25(32(14)13-26(3,4)30)23-20(27)10-16(11-21(23)29)6-5-15(2)33;1-13-8-18-17-11-16(28)6-7-21(17)31-23(18)24(32(13)12-25(3,29)30)22-19(26)9-15(10-20(22)27)5-4-14(2)33;/h5-8,10-12,14,25,31H,9,13H2,1-4H3;5-10,12-13,15,24H,11,14H2,1-4H3;5-8,10-12,14,25,31H,9,13H2,1-4H3;4-7,9-11,13,24,31H,8,12H2,1-3H3;1H4/b6-5+;10-9+;6-5+;5-4+
• InChIKey: FMWPHCMWCACXFG-MAEISAHISA-N
• XLogP: 29.36
• TPSA: 141.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1952.18
LogP ≤ 5	29.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-chloro-5-fluoro-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-dichloro-4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-dichloro-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-dichloro-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;methane?

The IUPAC name of (E)-4-[3-chloro-5-fluoro-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-dichloro-4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-dichloro-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-dichloro-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;methane (CID 158080398) is (E)-4-[3-chloro-5-fluoro-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-dichloro-4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-dichloro-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-dichloro-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;methane.

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

The canonical SMILES for (E)-4-[3-chloro-5-fluoro-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-dichloro-4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-dichloro-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-dichloro-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;methane is C.CC(=O)/C=C/c1cc(Cl)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)(C)F)c(Cl)c1.CC(=O)/C=C/c1cc(Cl)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)(F)F)c(Cl)c1.CC(=O)/C=C/c1cc(Cl)c(C2c3oc4ccccc4c3CC(C)N2CC(C)(C)F)c(Cl)c1.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)(C)F)c(Cl)c1.

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

The InChIKey is FMWPHCMWCACXFG-MAEISAHISA-N. The full InChI is InChI=1S/C26H26Cl2F2N2O.C26H26Cl2FNO2.C26H26ClF3N2O.C25H23Cl2F3N2O.CH4/c1-14-9-19-18-12-17(29)7-8-22(18)31-24(19)25(32(14)13-26(3,4)30)23-20(27)10-16(11-21(23)28)6-5-15(2)33;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;1-14-9-19-18-12-17(28)7-8-22(18)31-24(19)25(32(14)13-26(3,4)30)23-20(27)10-16(11-21(23)29)6-5-15(2)33;1-13-8-18-17-11-16(28)6-7-21(17)31-23(18)24(32(13)12-25(3,29)30)22-19(26)9-15(10-20(22)27)5-4-14(2)33;/h5-8,10-12,14,25,31H,9,13H2,1-4H3;5-10,12-13,15,24H,11,14H2,1-4H3;5-8,10-12,14,25,31H,9,13H2,1-4H3;4-7,9-11,13,24,31H,8,12H2,1-3H3;1H4/b6-5+;10-9+;6-5+;5-4+;.

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

(E)-4-[3-chloro-5-fluoro-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-dichloro-4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-dichloro-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-dichloro-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;methane has a molecular weight of 1952.18 g/mol, XLogP of 29.36, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[3-chloro-5-fluoro-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-dichloro-4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one;(E)-4-[3,5-dichloro-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-dichloro-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;methane is sourced from PubChem (CID 158080398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).