1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride

C134H155BrCl2F4N12O26S2 — CID 157089305

About 1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride

1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride (PubChem CID 157089305) has the molecular formula C134H155BrCl2F4N12O26S2 and a molecular weight of 2640.71 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride.

Molecular Properties

• Compound Name: 1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride
• PubChem CID: 157089305
• Molecular Formula: C134H155BrCl2F4N12O26S2
• Molecular Weight: 2640.71 g/mol
• Exact Mass: 2636.91
• IUPAC Name: 1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride
• SMILES: CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1CO.CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1COS(C)(=O)=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)C1Cc2c([nH]c3ccccc23)CN1.COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C.COC(=O)C1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1C(=O)OC(C)(C)C.Fc1ccc(CBr)cc1.O=C(O)C1Cc2c([nH]c3ccccc23)CN1.O=S(Cl)Cl
• InChI: InChI=1S/C25H29FN2O5S.C25H27FN2O4.C24H27FN2O3.C18H22N2O4.C13H14N2O2.C12H12N2O2.C10H18O5.C7H6BrF.Cl2OS/c1-25(2,3)33-24(29)27-15-23-21(13-19(27)16-32-34(4,30)31)20-7-5-6-8-22(20)28(23)14-17-9-11-18(26)12-10-17;1-25(2,3)32-24(30)28-15-22-19(13-21(28)23(29)31-4)18-7-5-6-8-20(18)27(22)14-16-9-11-17(26)12-10-16;1-24(2,3)30-23(29)26-14-22-20(12-18(26)15-28)19-6-4-5-7-21(19)27(22)13-16-8-10-17(25)11-9-16;1-18(2,3)24-17(22)20-10-14-12(9-15(20)16(21)23-4)11-7-5-6-8-13(11)19-14;1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-5-6-1-3-7(9)4-2-6;1-4(2)3/h5-12,19H,13-16H2,1-4H3;5-12,21H,13-15H2,1-4H3;4-11,18,28H,12-15H2,1-3H3;5-8,15,19H,9-10H2,1-4H3;2-5,11,14-15H,6-7H2,1H3;1-4,10,13-14H,5-6H2,(H,15,16);1-6H3;1-4H,5H2
• InChIKey: AELYBJVOMPVPJT-UHFFFAOYSA-N
• XLogP: 25.87
• TPSA: 463.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2640.71
LogP ≤ 5	25.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride?

The IUPAC name of 1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride (CID 157089305) is 1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride.

What is the SMILES notation for 1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride?

The canonical SMILES for 1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride is CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1CO.CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1COS(C)(=O)=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)C1Cc2c([nH]c3ccccc23)CN1.COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C.COC(=O)C1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1C(=O)OC(C)(C)C.Fc1ccc(CBr)cc1.O=C(O)C1Cc2c([nH]c3ccccc23)CN1.O=S(Cl)Cl.

What is the InChIKey of 1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride?

The InChIKey is AELYBJVOMPVPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O5S.C25H27FN2O4.C24H27FN2O3.C18H22N2O4.C13H14N2O2.C12H12N2O2.C10H18O5.C7H6BrF.Cl2OS/c1-25(2,3)33-24(29)27-15-23-21(13-19(27)16-32-34(4,30)31)20-7-5-6-8-22(20)28(23)14-17-9-11-18(26)12-10-17;1-25(2,3)32-24(30)28-15-22-19(13-21(28)23(29)31-4)18-7-5-6-8-20(18)27(22)14-16-9-11-17(26)12-10-16;1-24(2,3)30-23(29)26-14-22-20(12-18(26)15-28)19-6-4-5-7-21(19)27(22)13-16-8-10-17(25)11-9-16;1-18(2,3)24-17(22)20-10-14-12(9-15(20)16(21)23-4)11-7-5-6-8-13(11)19-14;1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-5-6-1-3-7(9)4-2-6;1-4(2)3/h5-12,19H,13-16H2,1-4H3;5-12,21H,13-15H2,1-4H3;4-11,18,28H,12-15H2,1-3H3;5-8,15,19H,9-10H2,1-4H3;2-5,11,14-15H,6-7H2,1H3;1-4,10,13-14H,5-6H2,(H,15,16);1-6H3;1-4H,5H2;.

What are the key properties of 1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride?

1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride has a molecular weight of 2640.71 g/mol, XLogP of 25.87, 15 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-4-fluorobenzene;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-[(4-fluorophenyl)methyl]-3-(methylsulfonyloxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;2-O-tert-butyl 3-O-methyl 9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;thionyl dichloride is sourced from PubChem (CID 157089305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).