ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C106H108BrCl4N17O12 — CID 157213650

About ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157213650) has the molecular formula C106H108BrCl4N17O12 and a molecular weight of 2033.85 g/mol. Its IUPAC name is ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157213650
• Molecular Formula: C106H108BrCl4N17O12
• Molecular Weight: 2033.85 g/mol
• Exact Mass: 2029.63
• IUPAC Name: ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(N)=O)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1C1CC=CCC1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1CC(C)c1ccccc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cnc(NC)nc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cnc(N)nc2)cc1
• InChI: InChI=1S/C23H20ClN5O3.C23H25ClN2O2.C21H20BrN3O3.C20H23ClN2O2.C19H20ClN5O2/c1-31-15-3-5-16(6-4-15)32-23(30)29-9-8-17-18-10-14(24)2-7-19(18)28-20(17)21(29)13-11-26-22(25)27-12-13;1-3-28-23(27)26-12-11-18-19-14-17(24)9-10-20(19)25-22(18)21(26)13-15(2)16-7-5-4-6-8-16;1-2-28-21(27)25-10-9-15-16-11-14(22)7-8-17(16)24-18(15)19(25)12-3-5-13(6-4-12)20(23)26;1-2-25-20(24)23-11-10-15-16-12-14(21)8-9-17(16)22-18(15)19(23)13-6-4-3-5-7-13;1-3-27-19(26)25-7-6-13-14-8-12(20)4-5-15(14)24-16(13)17(25)11-9-22-18(21-2)23-10-11/h2-7,10-12,21,28H,8-9H2,1H3,(H2,25,26,27);4-10,14-15,21,25H,3,11-13H2,1-2H3;3-8,11,19,24H,2,9-10H2,1H3,(H2,23,26);3-4,8-9,12-13,19,22H,2,5-7,10-11H2,1H3;4-5,8-10,17,24H,3,6-7H2,1-2H3,(H,21,22,23)
• InChIKey: ASEAOWZDBRCDMQ-UHFFFAOYSA-N
• XLogP: 23.54
• TPSA: 368.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2033.85
LogP ≤ 5	23.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157213650) is ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(N)=O)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1C1CC=CCC1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1CC(C)c1ccccc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cnc(NC)nc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cnc(N)nc2)cc1.

What is the InChIKey of ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is ASEAOWZDBRCDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3.C23H25ClN2O2.C21H20BrN3O3.C20H23ClN2O2.C19H20ClN5O2/c1-31-15-3-5-16(6-4-15)32-23(30)29-9-8-17-18-10-14(24)2-7-19(18)28-20(17)21(29)13-11-26-22(25)27-12-13;1-3-28-23(27)26-12-11-18-19-14-17(24)9-10-20(19)25-22(18)21(26)13-15(2)16-7-5-4-6-8-16;1-2-28-21(27)25-10-9-15-16-11-14(22)7-8-17(16)24-18(15)19(25)12-3-5-13(6-4-12)20(23)26;1-2-25-20(24)23-11-10-15-16-12-14(21)8-9-17(16)22-18(15)19(23)13-6-4-3-5-7-13;1-3-27-19(26)25-7-6-13-14-8-12(20)4-5-15(14)24-16(13)17(25)11-9-22-18(21-2)23-10-11/h2-7,10-12,21,28H,8-9H2,1H3,(H2,25,26,27);4-10,14-15,21,25H,3,11-13H2,1-2H3;3-8,11,19,24H,2,9-10H2,1H3,(H2,23,26);3-4,8-9,12-13,19,22H,2,5-7,10-11H2,1H3;4-5,8-10,17,24H,3,6-7H2,1-2H3,(H,21,22,23).

What are the key properties of ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2033.85 g/mol, XLogP of 23.54, 15 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-1-(4-carbamoylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-cyclohex-3-en-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2-phenylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157213650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).