(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C118H149F9N12O5S — CID 157270822

About (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 157270822) has the molecular formula C118H149F9N12O5S and a molecular weight of 2018.62 g/mol. Its IUPAC name is (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 157270822
• Molecular Formula: C118H149F9N12O5S
• Molecular Weight: 2018.62 g/mol
• Exact Mass: 2017.14
• IUPAC Name: (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC1CC(N2CC(Oc3cc(F)c([C@@H]4c5[nH]c6ccccc6c5C[C@@H](C)N4CC(C)(C)F)c(F)c3)C2)C1.CCC1CN(CCOc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3[S@](=O)C(C)C)cc2)C1.CCCCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C1.CCCCN1CC(Oc2c(F)cc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)cc2F)C1
• InChI: InChI=1S/C31H40F3N3O.C30H36F3N3O.C29H36F3N3O.C28H37N3O2S/c1-5-6-7-10-13-36-17-22(18-36)38-21-15-25(32)28(26(33)16-21)30-29-24(23-11-8-9-12-27(23)35-29)14-20(2)37(30)19-31(3,4)34;1-17-9-19(10-17)35-14-21(15-35)37-20-12-24(31)27(25(32)13-20)29-28-23(22-7-5-6-8-26(22)34-28)11-18(2)36(29)16-30(3,4)33;1-5-6-11-34-15-20(16-34)36-28-23(30)13-19(14-24(28)31)27-26-22(21-9-7-8-10-25(21)33-26)12-18(2)35(27)17-29(3,4)32;1-5-21-17-30(18-21)14-15-33-23-12-10-22(11-13-23)28-27-25(24-8-6-7-9-26(24)29-27)16-20(4)31(28)34(32)19(2)3/h8-9,11-12,15-16,20,22,30,35H,5-7,10,13-14,17-19H2,1-4H3;5-8,12-13,17-19,21,29,34H,9-11,14-16H2,1-4H3;7-10,13-14,18,20,27,33H,5-6,11-12,15-17H2,1-4H3;6-13,19-21,28-29H,5,14-18H2,1-4H3/t20-,30-;17?,18-,19?,29-;18-,27-;20-,28-,34-/m1111/s1
• InChIKey: AYMZEMRRTJUUNQ-BITAOLJKSA-N
• XLogP: 25.26
• TPSA: 143.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2018.62
LogP ≤ 5	25.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 157270822) is (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC1CC(N2CC(Oc3cc(F)c([C@@H]4c5[nH]c6ccccc6c5C[C@@H](C)N4CC(C)(C)F)c(F)c3)C2)C1.CCC1CN(CCOc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3[S@](=O)C(C)C)cc2)C1.CCCCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C1.CCCCN1CC(Oc2c(F)cc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)cc2F)C1.

What is the InChIKey of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is AYMZEMRRTJUUNQ-BITAOLJKSA-N. The full InChI is InChI=1S/C31H40F3N3O.C30H36F3N3O.C29H36F3N3O.C28H37N3O2S/c1-5-6-7-10-13-36-17-22(18-36)38-21-15-25(32)28(26(33)16-21)30-29-24(23-11-8-9-12-27(23)35-29)14-20(2)37(30)19-31(3,4)34;1-17-9-19(10-17)35-14-21(15-35)37-20-12-24(31)27(25(32)13-20)29-28-23(22-7-5-6-8-26(22)34-28)11-18(2)36(29)16-30(3,4)33;1-5-6-11-34-15-20(16-34)36-28-23(30)13-19(14-24(28)31)27-26-22(21-9-7-8-10-25(21)33-26)12-18(2)35(27)17-29(3,4)32;1-5-21-17-30(18-21)14-15-33-23-12-10-22(11-13-23)28-27-25(24-8-6-7-9-26(24)29-27)16-20(4)31(28)34(32)19(2)3/h8-9,11-12,15-16,20,22,30,35H,5-7,10,13-14,17-19H2,1-4H3;5-8,12-13,17-19,21,29,34H,9-11,14-16H2,1-4H3;7-10,13-14,18,20,27,33H,5-6,11-12,15-17H2,1-4H3;6-13,19-21,28-29H,5,14-18H2,1-4H3/t20-,30-;17?,18-,19?,29-;18-,27-;20-,28-,34-/m1111/s1.

What are the key properties of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 2018.62 g/mol, XLogP of 25.26, 32 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-3,5-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(1-hexylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[1-(3-methylcyclobutyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-methyl-2-[(R)-propan-2-ylsulfinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 157270822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).