tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C123H130Cl6N18O15S — CID 158306158

About tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158306158) has the molecular formula C123H130Cl6N18O15S and a molecular weight of 2345.29 g/mol. Its IUPAC name is tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158306158
• Molecular Formula: C123H130Cl6N18O15S
• Molecular Weight: 2345.29 g/mol
• Exact Mass: 2340.78
• IUPAC Name: tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(=O)Oc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)C2CCCN2C(=O)OC(C)(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N(C)CCCN(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)NCCOC)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cnc(N)nc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Nc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C29H32ClN3O5.C27H33ClN4O3.C25H21Cl2N3OS.C24H26ClN3O4.C18H18ClN5O2/c1-17(34)37-20-10-7-18(8-11-20)26-25-21(22-16-19(30)9-12-23(22)31-25)13-15-33(26)27(35)24-6-5-14-32(24)28(36)38-29(2,3)4;1-5-35-27(34)32-16-13-21-22-17-20(28)11-12-23(22)29-24(21)25(32)18-7-9-19(10-8-18)26(33)31(4)15-6-14-30(2)3;1-31-19-8-5-15(6-9-19)24-23-20(21-14-17(27)7-10-22(21)29-23)11-12-30(24)25(32)28-18-4-2-3-16(26)13-18;1-3-32-24(30)28-11-9-18-19-14-17(25)7-8-20(19)27-21(18)22(28)15-5-4-6-16(13-15)23(29)26-10-12-31-2;1-2-26-18(25)24-6-5-12-13-7-11(19)3-4-14(13)23-15(12)16(24)10-8-21-17(20)22-9-10/h7-12,16,24,26,31H,5-6,13-15H2,1-4H3;7-12,17,25,29H,5-6,13-16H2,1-4H3;2-10,13-14,24,29H,11-12H2,1H3,(H,28,32);4-8,13-14,22,27H,3,9-12H2,1-2H3,(H,26,29);3-4,7-9,16,23H,2,5-6H2,1H3,(H2,20,21,22)
• InChIKey: GNCJBDGMBLYASQ-UHFFFAOYSA-N
• XLogP: 25.00
• TPSA: 381.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2345.29
LogP ≤ 5	25.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158306158) is tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(=O)Oc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)C2CCCN2C(=O)OC(C)(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N(C)CCCN(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)NCCOC)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cnc(N)nc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=S)Nc2cccc(Cl)c2)cc1.

What is the InChIKey of tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is GNCJBDGMBLYASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O5.C27H33ClN4O3.C25H21Cl2N3OS.C24H26ClN3O4.C18H18ClN5O2/c1-17(34)37-20-10-7-18(8-11-20)26-25-21(22-16-19(30)9-12-23(22)31-25)13-15-33(26)27(35)24-6-5-14-32(24)28(36)38-29(2,3)4;1-5-35-27(34)32-16-13-21-22-17-20(28)11-12-23(22)29-24(21)25(32)18-7-9-19(10-8-18)26(33)31(4)15-6-14-30(2)3;1-31-19-8-5-15(6-9-19)24-23-20(21-14-17(27)7-10-22(21)29-23)11-12-30(24)25(32)28-18-4-2-3-16(26)13-18;1-3-32-24(30)28-11-9-18-19-14-17(25)7-8-20(19)27-21(18)22(28)15-5-4-6-16(13-15)23(29)26-10-12-31-2;1-2-26-18(25)24-6-5-12-13-7-11(19)3-4-14(13)23-15(12)16(24)10-8-21-17(20)22-9-10/h7-12,16,24,26,31H,5-6,13-15H2,1-4H3;7-12,17,25,29H,5-6,13-16H2,1-4H3;2-10,13-14,24,29H,11-12H2,1H3,(H,28,32);4-8,13-14,22,27H,3,9-12H2,1-2H3,(H,26,29);3-4,7-9,16,23H,2,5-6H2,1H3,(H2,20,21,22).

What are the key properties of tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2345.29 g/mol, XLogP of 25.00, 21 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyrrolidine-1-carboxylate;6-chloro-N-(3-chlorophenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide;ethyl 1-(2-aminopyrimidin-5-yl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158306158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).