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

C103H104Cl6F8N8O4 — CID 159291534

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-chloro-5-fluoro-4-[(1R,3R)-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-[(1R,3R)-2-(2,2-difluoropropyl)-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-[(1R,3R)-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-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-chloro-5-fluoro-4-[(1R,3R)-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-[(1R,3R)-2-(2,2-difluoropropyl)-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one (PubChem CID 159291534) has the molecular formula C103H104Cl6F8N8O4 and a molecular weight of 1882.72 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-chloro-5-fluoro-4-[(1R,3R)-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-[(1R,3R)-2-(2,2-difluoropropyl)-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one.

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-chloro-5-fluoro-4-[(1R,3R)-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-[(1R,3R)-2-(2,2-difluoropropyl)-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one
• PubChem CID: 159291534
• Molecular Formula: C103H104Cl6F8N8O4
• Molecular Weight: 1882.72 g/mol
• Exact Mass: 1878.62
• 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-chloro-5-fluoro-4-[(1R,3R)-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-[(1R,3R)-2-(2,2-difluoropropyl)-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one
• SMILES: CC(=O)/C=C/c1cc(Cl)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(Cl)c1.CC(=O)/C=C/c1cc(Cl)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(F)F)c(Cl)c1.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)(C)F)c(Cl)c1.CC(=O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(Cl)c1
• InChI: InChI=1S/C26H27Cl2FN2O.C26H26ClF3N2O.C26H27ClF2N2O.C25H24Cl2F2N2O/c1-15-11-19-18-7-5-6-8-22(18)30-24(19)25(31(15)14-26(3,4)29)23-20(27)12-17(13-21(23)28)10-9-16(2)32;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;1-15-11-19-18-7-5-6-8-22(18)30-24(19)25(31(15)14-26(3,4)29)23-20(27)12-17(13-21(23)28)10-9-16(2)32;1-14-10-18-17-6-4-5-7-21(17)30-23(18)24(31(14)13-25(3,28)29)22-19(26)11-16(12-20(22)27)9-8-15(2)32/h5-10,12-13,15,25,30H,11,14H2,1-4H3;5-8,10-12,14,25,31H,9,13H2,1-4H3;5-10,12-13,15,25,30H,11,14H2,1-4H3;4-9,11-12,14,24,30H,10,13H2,1-3H3/b10-9+;6-5+;10-9+;9-8+/t15-,25-;;15-,25-;14-,24-/m1.11/s1
• InChIKey: LAEOJJNTTFWYCP-ZXXZEBMHSA-N
• XLogP: 27.66
• TPSA: 144.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1882.72
LogP ≤ 5	27.66
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-[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-chloro-5-fluoro-4-[(1R,3R)-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-[(1R,3R)-2-(2,2-difluoropropyl)-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one?

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-chloro-5-fluoro-4-[(1R,3R)-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-[(1R,3R)-2-(2,2-difluoropropyl)-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one (CID 159291534) 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-chloro-5-fluoro-4-[(1R,3R)-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-[(1R,3R)-2-(2,2-difluoropropyl)-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one.

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-chloro-5-fluoro-4-[(1R,3R)-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-[(1R,3R)-2-(2,2-difluoropropyl)-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one?

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-chloro-5-fluoro-4-[(1R,3R)-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-[(1R,3R)-2-(2,2-difluoropropyl)-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one is CC(=O)/C=C/c1cc(Cl)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(Cl)c1.CC(=O)/C=C/c1cc(Cl)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(F)F)c(Cl)c1.CC(=O)/C=C/c1cc(F)c(C2c3[nH]c4ccc(F)cc4c3CC(C)N2CC(C)(C)F)c(Cl)c1.CC(=O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](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-chloro-5-fluoro-4-[(1R,3R)-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-[(1R,3R)-2-(2,2-difluoropropyl)-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one?

The InChIKey is LAEOJJNTTFWYCP-ZXXZEBMHSA-N. The full InChI is InChI=1S/C26H27Cl2FN2O.C26H26ClF3N2O.C26H27ClF2N2O.C25H24Cl2F2N2O/c1-15-11-19-18-7-5-6-8-22(18)30-24(19)25(31(15)14-26(3,4)29)23-20(27)12-17(13-21(23)28)10-9-16(2)32;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;1-15-11-19-18-7-5-6-8-22(18)30-24(19)25(31(15)14-26(3,4)29)23-20(27)12-17(13-21(23)28)10-9-16(2)32;1-14-10-18-17-6-4-5-7-21(17)30-23(18)24(31(14)13-25(3,28)29)22-19(26)11-16(12-20(22)27)9-8-15(2)32/h5-10,12-13,15,25,30H,11,14H2,1-4H3;5-8,10-12,14,25,31H,9,13H2,1-4H3;5-10,12-13,15,25,30H,11,14H2,1-4H3;4-9,11-12,14,24,30H,10,13H2,1-3H3/b10-9+;6-5+;10-9+;9-8+/t15-,25-;;15-,25-;14-,24-/m1.11/s1.

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-chloro-5-fluoro-4-[(1R,3R)-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-[(1R,3R)-2-(2,2-difluoropropyl)-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-[(1R,3R)-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-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-chloro-5-fluoro-4-[(1R,3R)-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-[(1R,3R)-2-(2,2-difluoropropyl)-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one has a molecular weight of 1882.72 g/mol, XLogP of 27.66, 20 rotatable bonds, 4 hydrogen bond donors, and 8 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-chloro-5-fluoro-4-[(1R,3R)-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-[(1R,3R)-2-(2,2-difluoropropyl)-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-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 159291534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).