ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C136H161BrCl4N18O13 — CID 158438811

About ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158438811) has the molecular formula C136H161BrCl4N18O13 and a molecular weight of 2477.61 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 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158438811
• Molecular Formula: C136H161BrCl4N18O13
• Molecular Weight: 2477.61 g/mol
• Exact Mass: 2473.04
• 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 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• 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)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)N2CCN(C)CC2)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)N2CCN(CC)CC2)c1
• InChI: InChI=1S/C30H35ClN4O3.C27H31ClN4O3.C27H33ClN2O2.C26H33BrN4O2.C26H29ClN4O3/c1-2-38-30(37)35-18-13-24-25-19-22(31)9-10-26(25)32-27(24)28(35)20-5-7-21(8-6-20)29(36)34-16-11-23(12-17-34)33-14-3-4-15-33;1-3-30-12-14-31(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;1-6-32-26(31)30-14-13-21-22-16-20(28)11-12-23(22)29-24(21)25(30)17(2)15-18-7-9-19(10-8-18)27(3,4)5;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;1-3-34-26(33)31-10-9-20-21-16-19(27)7-8-22(21)28-23(20)24(31)17-5-4-6-18(15-17)25(32)30-13-11-29(2)12-14-30/h5-10,19,23,28,32H,2-4,11-18H2,1H3;5-9,16-17,25,29H,3-4,10-15H2,1-2H3;7-12,16-17,25,29H,6,13-15H2,1-5H3;6-11,16,25,28H,5,12-15,17H2,1-4H3;4-8,15-16,24,28H,3,9-14H2,1-2H3
• InChIKey: HCOGKCQSMXUPNY-UHFFFAOYSA-N
• XLogP: 26.72
• TPSA: 303.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2477.61
LogP ≤ 5	26.72
H-Bond Donors ≤ 5	5
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'}

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 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

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 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158438811) is ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-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-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

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 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate 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)C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)N2CCN(C)CC2)c1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)N2CCN(CC)CC2)c1.

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 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is HCOGKCQSMXUPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O3.C27H31ClN4O3.C27H33ClN2O2.C26H33BrN4O2.C26H29ClN4O3/c1-2-38-30(37)35-18-13-24-25-19-22(31)9-10-26(25)32-27(24)28(35)20-5-7-21(8-6-20)29(36)34-16-11-23(12-17-34)33-14-3-4-15-33;1-3-30-12-14-31(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;1-6-32-26(31)30-14-13-21-22-16-20(28)11-12-23(22)29-24(21)25(30)17(2)15-18-7-9-19(10-8-18)27(3,4)5;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;1-3-34-26(33)31-10-9-20-21-16-19(27)7-8-22(21)28-23(20)24(31)17-5-4-6-18(15-17)25(32)30-13-11-29(2)12-14-30/h5-10,19,23,28,32H,2-4,11-18H2,1H3;5-9,16-17,25,29H,3-4,10-15H2,1-2H3;7-12,16-17,25,29H,6,13-15H2,1-5H3;6-11,16,25,28H,5,12-15,17H2,1-4H3;4-8,15-16,24,28H,3,9-14H2,1-2H3.

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 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2477.61 g/mol, XLogP of 26.72, 22 rotatable bonds, 5 hydrogen bond donors, and 18 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 1-[1-(4-tert-butylphenyl)propan-2-yl]-6-chloro-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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158438811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).