dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate

C121H129Cs2F19I3N11O12S — CID 158041033

About dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate

dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate (PubChem CID 158041033) has the molecular formula C121H129Cs2F19I3N11O12S and a molecular weight of 2968.98 g/mol. Its IUPAC name is dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate.

Molecular Properties

• Compound Name: dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate
• PubChem CID: 158041033
• Molecular Formula: C121H129Cs2F19I3N11O12S
• Molecular Weight: 2968.98 g/mol
• Exact Mass: 2967.45
• IUPAC Name: dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate
• SMILES: CCC(C)(F)F.C[C@@H](N)Cc1c[nH]c2ccccc12.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(I)cc2F)N1.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(I)cc2F)N1CC(C)(F)F.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCO)cc2F)N1CC(C)(F)F.Cc1ccc(S(=O)(=O)OCCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(F)F)c(F)c2)cc1.FCC1CNC1.O=CO[O-].O=Cc1c(F)cc(I)cc1F.OCCO.[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C30H30F4N2O4S.C23H24F4N2O2.C21H19F4IN2.C18H15F2IN2.C11H14N2.C7H3F2IO.C4H8F2.C4H8FN.C2H6O2.CH2O3.2Cs.H/c1-18-8-10-21(11-9-18)41(37,38)40-13-12-39-20-15-24(31)27(25(32)16-20)29-28-23(22-6-4-5-7-26(22)35-28)14-19(2)36(29)17-30(3,33)34;1-13-9-16-15-5-3-4-6-19(15)28-21(16)22(29(13)12-23(2,26)27)20-17(24)10-14(11-18(20)25)31-8-7-30;1-11-7-14-13-5-3-4-6-17(13)27-19(14)20(28(11)10-21(2,24)25)18-15(22)8-12(26)9-16(18)23;1-9-6-12-11-4-2-3-5-15(11)23-17(12)18(22-9)16-13(19)7-10(21)8-14(16)20;1-8(12)6-9-7-13-11-5-3-2-4-10(9)11;8-6-1-4(10)2-7(9)5(6)3-11;1-3-4(2,5)6;5-1-4-2-6-3-4;3-1-2-4;2-1-4-3;;;/h4-11,15-16,19,29,35H,12-14,17H2,1-3H3;3-6,10-11,13,22,28,30H,7-9,12H2,1-2H3;3-6,8-9,11,20,27H,7,10H2,1-2H3;2-5,7-9,18,22-23H,6H2,1H3;2-5,7-8,13H,6,12H2,1H3;1-3H;3H2,1-2H3;4,6H,1-3H2;3-4H,1-2H2;1,3H;;;/q;;;;;;;;;;2*+1;-1/p-1/t19-,29-;13-,22-;11-,20-;9-,18-;8-;;;;;;;;/m11111......../s1
• InChIKey: RZGXRVUPGJPGKC-HTKIGRPCSA-M
• XLogP: 20.25
• TPSA: 327.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2968.98
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate?

The IUPAC name of dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate (CID 158041033) is dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate.

What is the SMILES notation for dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate?

The canonical SMILES for dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate is CCC(C)(F)F.C[C@@H](N)Cc1c[nH]c2ccccc12.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(I)cc2F)N1.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(I)cc2F)N1CC(C)(F)F.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCO)cc2F)N1CC(C)(F)F.Cc1ccc(S(=O)(=O)OCCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(F)F)c(F)c2)cc1.FCC1CNC1.O=CO[O-].O=Cc1c(F)cc(I)cc1F.OCCO.[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate?

The InChIKey is RZGXRVUPGJPGKC-HTKIGRPCSA-M. The full InChI is InChI=1S/C30H30F4N2O4S.C23H24F4N2O2.C21H19F4IN2.C18H15F2IN2.C11H14N2.C7H3F2IO.C4H8F2.C4H8FN.C2H6O2.CH2O3.2Cs.H/c1-18-8-10-21(11-9-18)41(37,38)40-13-12-39-20-15-24(31)27(25(32)16-20)29-28-23(22-6-4-5-7-26(22)35-28)14-19(2)36(29)17-30(3,33)34;1-13-9-16-15-5-3-4-6-19(15)28-21(16)22(29(13)12-23(2,26)27)20-17(24)10-14(11-18(20)25)31-8-7-30;1-11-7-14-13-5-3-4-6-17(13)27-19(14)20(28(11)10-21(2,24)25)18-15(22)8-12(26)9-16(18)23;1-9-6-12-11-4-2-3-5-15(11)23-17(12)18(22-9)16-13(19)7-10(21)8-14(16)20;1-8(12)6-9-7-13-11-5-3-2-4-10(9)11;8-6-1-4(10)2-7(9)5(6)3-11;1-3-4(2,5)6;5-1-4-2-6-3-4;3-1-2-4;2-1-4-3;;;/h4-11,15-16,19,29,35H,12-14,17H2,1-3H3;3-6,10-11,13,22,28,30H,7-9,12H2,1-2H3;3-6,8-9,11,20,27H,7,10H2,1-2H3;2-5,7-9,18,22-23H,6H2,1H3;2-5,7-8,13H,6,12H2,1H3;1-3H;3H2,1-2H3;4,6H,1-3H2;3-4H,1-2H2;1,3H;;;/q;;;;;;;;;;2*+1;-1/p-1/t19-,29-;13-,22-;11-,20-;9-,18-;8-;;;;;;;;/m11111......../s1.

What are the key properties of dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate?

dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate has a molecular weight of 2968.98 g/mol, XLogP of 20.25, 26 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;2,2-difluorobutane;2,6-difluoro-4-iodobenzaldehyde;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethanol;2-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl 4-methylbenzenesulfonate;ethane-1,2-diol;3-(fluoromethyl)azetidine;hydride;(2R)-1-(1H-indol-3-yl)propan-2-amine;oxido formate is sourced from PubChem (CID 158041033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).