(1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane

C115H144F16N12O4 — CID 159270381

About (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane

(1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane (PubChem CID 159270381) has the molecular formula C115H144F16N12O4 and a molecular weight of 2062.46 g/mol. Its IUPAC name is (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane.

Molecular Properties

• Compound Name: (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane
• PubChem CID: 159270381
• Molecular Formula: C115H144F16N12O4
• Molecular Weight: 2062.46 g/mol
• Exact Mass: 2061.12
• IUPAC Name: (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane
• SMILES: C.C.C.CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(F)F)c(F)c2)C1.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCCC3)cc2F)N1CC(C)(F)F.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCCCC3)cc2F)N1CC(C)(F)F.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCCCCC3)cc2F)N1CC(C)(F)F
• InChI: InChI=1S/C29H35F4N3O.2C28H33F4N3O.C27H31F4N3O.3CH4/c1-19-15-22-21-9-5-6-10-25(21)34-27(22)28(36(19)18-29(2,32)33)26-23(30)16-20(17-24(26)31)37-14-13-35-11-7-3-4-8-12-35;1-18-14-21-20-8-4-5-9-24(20)33-26(21)27(35(18)17-28(2,31)32)25-22(29)15-19(16-23(25)30)36-13-12-34-10-6-3-7-11-34;1-4-18-14-34(15-18)9-10-36-19-12-22(29)25(23(30)13-19)27-26-21(20-7-5-6-8-24(20)33-26)11-17(2)35(27)16-28(3,31)32;1-17-13-20-19-7-3-4-8-23(19)32-25(20)26(34(17)16-27(2,30)31)24-21(28)14-18(15-22(24)29)35-12-11-33-9-5-6-10-33;;;/h5-6,9-10,16-17,19,28,34H,3-4,7-8,11-15,18H2,1-2H3;4-5,8-9,15-16,18,27,33H,3,6-7,10-14,17H2,1-2H3;5-8,12-13,17-18,27,33H,4,9-11,14-16H2,1-3H3;3-4,7-8,14-15,17,26,32H,5-6,9-13,16H2,1-2H3;3*1H4/t19-,28-;18-,27-;17-,27-;17-,26-;;;/m1111.../s1
• InChIKey: KXQGBKNUBHKWPI-LTRYIJRCSA-N
• XLogP: 26.97
• TPSA: 126.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2062.46
LogP ≤ 5	26.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane?

The IUPAC name of (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane (CID 159270381) is (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane.

What is the SMILES notation for (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane?

The canonical SMILES for (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane is C.C.C.CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(F)F)c(F)c2)C1.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCCC3)cc2F)N1CC(C)(F)F.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCCCC3)cc2F)N1CC(C)(F)F.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCCCCC3)cc2F)N1CC(C)(F)F.

What is the InChIKey of (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane?

The InChIKey is KXQGBKNUBHKWPI-LTRYIJRCSA-N. The full InChI is InChI=1S/C29H35F4N3O.2C28H33F4N3O.C27H31F4N3O.3CH4/c1-19-15-22-21-9-5-6-10-25(21)34-27(22)28(36(19)18-29(2,32)33)26-23(30)16-20(17-24(26)31)37-14-13-35-11-7-3-4-8-12-35;1-18-14-21-20-8-4-5-9-24(20)33-26(21)27(35(18)17-28(2,31)32)25-22(29)15-19(16-23(25)30)36-13-12-34-10-6-3-7-11-34;1-4-18-14-34(15-18)9-10-36-19-12-22(29)25(23(30)13-19)27-26-21(20-7-5-6-8-24(20)33-26)11-17(2)35(27)16-28(3,31)32;1-17-13-20-19-7-3-4-8-23(19)32-25(20)26(34(17)16-27(2,30)31)24-21(28)14-18(15-22(24)29)35-12-11-33-9-5-6-10-33;;;/h5-6,9-10,16-17,19,28,34H,3-4,7-8,11-15,18H2,1-2H3;4-5,8-9,15-16,18,27,33H,3,6-7,10-14,17H2,1-2H3;5-8,12-13,17-18,27,33H,4,9-11,14-16H2,1-3H3;3-4,7-8,14-15,17,26,32H,5-6,9-13,16H2,1-2H3;3*1H4/t19-,28-;18-,27-;17-,27-;17-,26-;;;/m1111.../s1.

What are the key properties of (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane?

(1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane has a molecular weight of 2062.46 g/mol, XLogP of 26.97, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-2-(2,2-difluoropropyl)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;methane is sourced from PubChem (CID 159270381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).