1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C101H113BrF3N13O14 — CID 158226146

About 1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 158226146) has the molecular formula C101H113BrF3N13O14 and a molecular weight of 1869.99 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• PubChem CID: 158226146
• Molecular Formula: C101H113BrF3N13O14
• Molecular Weight: 1869.99 g/mol
• Exact Mass: 1867.77
• IUPAC Name: 1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O.CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(N)=O.CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1C(N)=O.CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1CN.Fc1ccc(CBr)cc1.O=C(O)C1Cc2c([nH]c3ccccc23)CN1
• InChI: InChI=1S/C24H26FN3O3.C24H28FN3O2.C17H21N3O3.C17H20N2O4.C12H12N2O2.C7H6BrF/c1-24(2,3)31-23(30)28-14-21-18(12-20(28)22(26)29)17-6-4-5-7-19(17)27(21)13-15-8-10-16(25)11-9-15;1-24(2,3)30-23(29)27-15-22-20(12-18(27)13-26)19-6-4-5-7-21(19)28(22)14-16-8-10-17(25)11-9-16;1-17(2,3)23-16(22)20-9-13-11(8-14(20)15(18)21)10-6-4-5-7-12(10)19-13;1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;8-5-6-1-3-7(9)4-2-6/h4-11,20H,12-14H2,1-3H3,(H2,26,29);4-11,18H,12-15,26H2,1-3H3;4-7,14,19H,8-9H2,1-3H3,(H2,18,21);4-7,14,18H,8-9H2,1-3H3,(H,20,21);1-4,10,13-14H,5-6H2,(H,15,16);1-4H,5H2
• InChIKey: GDUZLENIHISSKQ-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 374.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1869.99
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

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

The IUPAC name of 1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 158226146) is 1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

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

The canonical SMILES for 1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O.CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(N)=O.CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1C(N)=O.CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1CN.Fc1ccc(CBr)cc1.O=C(O)C1Cc2c([nH]c3ccccc23)CN1.

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

The InChIKey is GDUZLENIHISSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3.C24H28FN3O2.C17H21N3O3.C17H20N2O4.C12H12N2O2.C7H6BrF/c1-24(2,3)31-23(30)28-14-21-18(12-20(28)22(26)29)17-6-4-5-7-19(17)27(21)13-15-8-10-16(25)11-9-15;1-24(2,3)30-23(29)27-15-22-20(12-18(27)13-26)19-6-4-5-7-21(19)28(22)14-16-8-10-17(25)11-9-16;1-17(2,3)23-16(22)20-9-13-11(8-14(20)15(18)21)10-6-4-5-7-12(10)19-13;1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;8-5-6-1-3-7(9)4-2-6/h4-11,20H,12-14H2,1-3H3,(H2,26,29);4-11,18H,12-15,26H2,1-3H3;4-7,14,19H,8-9H2,1-3H3,(H2,18,21);4-7,14,18H,8-9H2,1-3H3,(H,20,21);1-4,10,13-14H,5-6H2,(H,15,16);1-4H,5H2.

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

1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 1869.99 g/mol, XLogP of 17.64, 10 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-4-fluorobenzene;tert-butyl 3-(aminomethyl)-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;tert-butyl 3-carbamoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 158226146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).