ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C119H137BrCl4N16O14S — CID 158016909

About ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158016909) has the molecular formula C119H137BrCl4N16O14S and a molecular weight of 2269.29 g/mol. Its IUPAC name is ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158016909
• Molecular Formula: C119H137BrCl4N16O14S
• Molecular Weight: 2269.29 g/mol
• Exact Mass: 2264.82
• IUPAC Name: ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCCCCCC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)OCC.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(=O)N(C)CCN(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N2CCCN(C)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)NCCCN2CCCC2=O)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccsc1
• InChI: InChI=1S/C28H31ClN4O4.C27H31ClN4O3.C26H31BrN4O3.C20H27ClN2O2.C18H17ClN2O2S/c1-2-37-28(36)33-16-12-21-22-17-20(29)10-11-23(22)31-25(21)26(33)18-6-8-19(9-7-18)27(35)30-13-4-15-32-14-3-5-24(32)34;1-3-35-27(34)32-14-11-21-22-17-20(28)9-10-23(22)29-24(21)25(32)18-5-7-19(8-6-18)26(33)31-13-4-12-30(2)15-16-31;1-5-34-26(33)31-13-12-20-21-16-19(27)10-11-22(21)28-23(20)24(31)17-6-8-18(9-7-17)25(32)30(4)15-14-29(2)3;1-3-5-6-7-8-18-19-15(11-12-23(18)20(24)25-4-2)16-13-14(21)9-10-17(16)22-19;1-2-23-18(22)21-7-5-13-14-9-12(19)3-4-15(14)20-16(13)17(21)11-6-8-24-10-11/h6-11,17,26,31H,2-5,12-16H2,1H3,(H,30,35);5-10,17,25,29H,3-4,11-16H2,1-2H3;6-11,16,24,28H,5,12-15H2,1-4H3;9-10,13,18,22H,3-8,11-12H2,1-2H3;3-4,6,8-10,17,20H,2,5,7H2,1H3
• InChIKey: FFOUXBNGDRQMQW-UHFFFAOYSA-N
• XLogP: 24.87
• TPSA: 323.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2269.29
LogP ≤ 5	24.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158016909) is ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCCCCCC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)OCC.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(=O)N(C)CCN(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N2CCCN(C)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)NCCCN2CCCC2=O)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccsc1.

What is the InChIKey of ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is FFOUXBNGDRQMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4.C27H31ClN4O3.C26H31BrN4O3.C20H27ClN2O2.C18H17ClN2O2S/c1-2-37-28(36)33-16-12-21-22-17-20(29)10-11-23(22)31-25(21)26(33)18-6-8-19(9-7-18)27(35)30-13-4-15-32-14-3-5-24(32)34;1-3-35-27(34)32-14-11-21-22-17-20(28)9-10-23(22)29-24(21)25(32)18-5-7-19(8-6-18)26(33)31-13-4-12-30(2)15-16-31;1-5-34-26(33)31-13-12-20-21-16-19(27)10-11-22(21)28-23(20)24(31)17-6-8-18(9-7-17)25(32)30(4)15-14-29(2)3;1-3-5-6-7-8-18-19-15(11-12-23(18)20(24)25-4-2)16-13-14(21)9-10-17(16)22-19;1-2-23-18(22)21-7-5-13-14-9-12(19)3-4-15(14)20-16(13)17(21)11-6-8-24-10-11/h6-11,17,26,31H,2-5,12-16H2,1H3,(H,30,35);5-10,17,25,29H,3-4,11-16H2,1-2H3;6-11,16,24,28H,5,12-15H2,1-4H3;9-10,13,18,22H,3-8,11-12H2,1-2H3;3-4,6,8-10,17,20H,2,5,7H2,1H3.

What are the key properties of ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2269.29 g/mol, XLogP of 24.87, 24 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-1-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-thiophen-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158016909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).