(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C115H140F12N12O6 — CID 157434137

About (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 157434137) has the molecular formula C115H140F12N12O6 and a molecular weight of 2014.44 g/mol. Its IUPAC name is (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 157434137
• Molecular Formula: C115H140F12N12O6
• Molecular Weight: 2014.44 g/mol
• Exact Mass: 2013.08
• IUPAC Name: (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)CF)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)CO)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)=O)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)F)c(F)c2)C1
• InChI: InChI=1S/C30H38F3N3O.C30H39F2N3O2.C28H33F2N3O2.C27H30F5N3O/c1-5-6-11-35-15-21(16-35)37-20-13-24(32)27(25(33)14-20)29-28-23(22-9-7-8-10-26(22)34-28)12-19(2)36(29)18-30(3,4)17-31;1-5-6-11-34-15-21(16-34)37-20-13-24(31)27(25(32)14-20)29-28-23(22-9-7-8-10-26(22)33-28)12-19(2)35(29)17-30(3,4)18-36;1-4-5-10-32-15-20(16-32)35-19-12-23(29)26(24(30)13-19)28-27-22(11-17(2)33(28)14-18(3)34)21-8-6-7-9-25(21)31-27;1-3-4-9-34-13-18(14-34)36-17-11-21(28)24(22(29)12-17)26-25-20(19-7-5-6-8-23(19)33-25)10-16(2)35(26)15-27(30,31)32/h7-10,13-14,19,21,29,34H,5-6,11-12,15-18H2,1-4H3;7-10,13-14,19,21,29,33,36H,5-6,11-12,15-18H2,1-4H3;6-9,12-13,17,20,28,31H,4-5,10-11,14-16H2,1-3H3;5-8,11-12,16,18,26,33H,3-4,9-10,13-15H2,1-2H3/t2*19-,29-;17-,28-;16-,26-/m1111/s1
• InChIKey: BQWVJIOMPMPBAK-AQILWTMNSA-N
• XLogP: 23.75
• TPSA: 163.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2014.44
LogP ≤ 5	23.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 157434137) is (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)CF)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)CO)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)=O)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(F)(F)F)c(F)c2)C1.

What is the InChIKey of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is BQWVJIOMPMPBAK-AQILWTMNSA-N. The full InChI is InChI=1S/C30H38F3N3O.C30H39F2N3O2.C28H33F2N3O2.C27H30F5N3O/c1-5-6-11-35-15-21(16-35)37-20-13-24(32)27(25(33)14-20)29-28-23(22-9-7-8-10-26(22)34-28)12-19(2)36(29)18-30(3,4)17-31;1-5-6-11-34-15-21(16-34)37-20-13-24(31)27(25(32)14-20)29-28-23(22-9-7-8-10-26(22)33-28)12-19(2)35(29)17-30(3,4)18-36;1-4-5-10-32-15-20(16-32)35-19-12-23(29)26(24(30)13-19)28-27-22(11-17(2)33(28)14-18(3)34)21-8-6-7-9-25(21)31-27;1-3-4-9-34-13-18(14-34)36-17-11-21(28)24(22(29)12-17)26-25-20(19-7-5-6-8-23(19)33-25)10-16(2)35(26)15-27(30,31)32/h7-10,13-14,19,21,29,34H,5-6,11-12,15-18H2,1-4H3;7-10,13-14,19,21,29,33,36H,5-6,11-12,15-18H2,1-4H3;6-9,12-13,17,20,28,31H,4-5,10-11,14-16H2,1-3H3;5-8,11-12,16,18,26,33H,3-4,9-10,13-15H2,1-2H3/t2*19-,29-;17-,28-;16-,26-/m1111/s1.

What are the key properties of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 2014.44 g/mol, XLogP of 23.75, 33 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-2-(3-fluoro-2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-ol;1-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-2-one;(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 157434137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).