ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C126H143BrCl3N17O10 — CID 157409107

About ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 157409107) has the molecular formula C126H143BrCl3N17O10 and a molecular weight of 2241.90 g/mol. Its IUPAC name is ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 157409107
• Molecular Formula: C126H143BrCl3N17O10
• Molecular Weight: 2241.90 g/mol
• Exact Mass: 2237.95
• IUPAC Name: ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(CN(C)CCN(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1C(C)Cc1ccc(C(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)N2CCN(CC)CC2)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)NC)c1.Cc1ccc2[nH]c3c(c2c1)CCN(c1cnccn1)C3c1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H31ClN4O3.C26H33BrN4O2.C26H31ClN2O2.C25H26N4.C22H22ClN3O3/c1-3-30-12-14-31(15-13-30)26(33)19-7-5-6-18(16-19)25-24-21(10-11-32(25)27(34)35-4-2)22-17-20(28)8-9-23(22)29-24;1-5-33-26(32)31-13-12-21-22-16-20(27)10-11-23(22)28-24(21)25(31)19-8-6-18(7-9-19)17-30(4)15-14-29(2)3;1-5-31-26(30)29-13-12-21-22-15-20(27)10-11-23(22)28-24(21)25(29)17(4)14-18-6-8-19(9-7-18)16(2)3;1-16(2)18-5-7-19(8-6-18)25-24-20(21-14-17(3)4-9-22(21)28-24)10-13-29(25)23-15-26-11-12-27-23;1-3-29-22(28)26-10-9-16-17-12-15(23)7-8-18(17)25-19(16)20(26)13-5-4-6-14(11-13)21(27)24-2/h5-9,16-17,25,29H,3-4,10-15H2,1-2H3;6-11,16,25,28H,5,12-15,17H2,1-4H3;6-11,15-17,25,28H,5,12-14H2,1-4H3;4-9,11-12,14-16,25,28H,10,13H2,1-3H3;4-8,11-12,20,25H,3,9-10H2,1-2H3,(H,24,27)
• InChIKey: BOBLWNRXKIPQNR-UHFFFAOYSA-N
• XLogP: 26.44
• TPSA: 285.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2241.90
LogP ≤ 5	26.44
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 157409107) is ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(CN(C)CCN(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1C(C)Cc1ccc(C(C)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)N2CCN(CC)CC2)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)NC)c1.Cc1ccc2[nH]c3c(c2c1)CCN(c1cnccn1)C3c1ccc(C(C)C)cc1.

What is the InChIKey of ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is BOBLWNRXKIPQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3.C26H33BrN4O2.C26H31ClN2O2.C25H26N4.C22H22ClN3O3/c1-3-30-12-14-31(15-13-30)26(33)19-7-5-6-18(16-19)25-24-21(10-11-32(25)27(34)35-4-2)22-17-20(28)8-9-23(22)29-24;1-5-33-26(32)31-13-12-21-22-16-20(27)10-11-23(22)28-24(21)25(31)19-8-6-18(7-9-19)17-30(4)15-14-29(2)3;1-5-31-26(30)29-13-12-21-22-15-20(27)10-11-23(22)28-24(21)25(29)17(4)14-18-6-8-19(9-7-18)16(2)3;1-16(2)18-5-7-19(8-6-18)25-24-20(21-14-17(3)4-9-22(21)28-24)10-13-29(25)23-15-26-11-12-27-23;1-3-29-22(28)26-10-9-16-17-12-15(23)7-8-18(17)25-19(16)20(26)13-5-4-6-14(11-13)21(27)24-2/h5-9,16-17,25,29H,3-4,10-15H2,1-2H3;6-11,16,25,28H,5,12-15,17H2,1-4H3;6-11,15-17,25,28H,5,12-14H2,1-4H3;4-9,11-12,14-16,25,28H,10,13H2,1-3H3;4-8,11-12,20,25H,3,9-10H2,1-2H3,(H,24,27).

What are the key properties of ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 2241.90 g/mol, XLogP of 26.44, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[3-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 157409107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).