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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride

C93H96ClF14I3N8O7S — CID 158177544

About 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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride

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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride (PubChem CID 158177544) has the molecular formula C93H96ClF14I3N8O7S and a molecular weight of 2152.04 g/mol. Its IUPAC name is 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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride.

Molecular Properties

• Compound Name: 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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride
• PubChem CID: 158177544
• Molecular Formula: C93H96ClF14I3N8O7S
• Molecular Weight: 2152.04 g/mol
• Exact Mass: 2150.37
• IUPAC Name: 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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride
• 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)Cl)cc1.O=Cc1c(F)cc(I)cc1F.OCCO
• InChI: InChI=1S/C23H24F4N2O2.C21H19F4IN2.C18H15F2IN2.C11H14N2.C7H7ClO2S.C7H3F2IO.C4H8F2.C2H6O2/c1-13-9-16-15-5-3-4-6-19(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;1-6-2-4-7(5-3-6)11(8,9)10;8-6-1-4(10)2-7(9)5(6)3-11;1-3-4(2,5)6;3-1-2-4/h3-6,10-11,13,22,28,30H,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;2-5H,1H3;1-3H;3H2,1-2H3;3-4H,1-2H2/t13-,22-;11-,20-;9-,18-;8-;;;;/m1111..../s1
• InChIKey: FYEJOZRLZSQNIT-NGLFNHKASA-N
• XLogP: 22.91
• TPSA: 228.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.04
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride?

The IUPAC name of 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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride (CID 158177544) is 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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride.

What is the SMILES notation for 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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride?

The canonical SMILES for 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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride 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)Cl)cc1.O=Cc1c(F)cc(I)cc1F.OCCO.

What is the InChIKey of 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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride?

The InChIKey is FYEJOZRLZSQNIT-NGLFNHKASA-N. The full InChI is InChI=1S/C23H24F4N2O2.C21H19F4IN2.C18H15F2IN2.C11H14N2.C7H7ClO2S.C7H3F2IO.C4H8F2.C2H6O2/c1-13-9-16-15-5-3-4-6-19(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;1-6-2-4-7(5-3-6)11(8,9)10;8-6-1-4(10)2-7(9)5(6)3-11;1-3-4(2,5)6;3-1-2-4/h3-6,10-11,13,22,28,30H,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;2-5H,1H3;1-3H;3H2,1-2H3;3-4H,1-2H2/t13-,22-;11-,20-;9-,18-;8-;;;;/m1111..../s1.

What are the key properties of 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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride?

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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride has a molecular weight of 2152.04 g/mol, XLogP of 22.91, 16 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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;ethane-1,2-diol;(2R)-1-(1H-indol-3-yl)propan-2-amine;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 158177544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).