ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C110H115Br4ClF3N17O13 — CID 161340883

About ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 161340883) has the molecular formula C110H115Br4ClF3N17O13 and a molecular weight of 2295.30 g/mol. Its IUPAC name is ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 161340883
• Molecular Formula: C110H115Br4ClF3N17O13
• Molecular Weight: 2295.30 g/mol
• Exact Mass: 2289.52
• IUPAC Name: ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC/C=C/CCC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)OCC.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(=O)NCCOC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cnc(N(C)C)nc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Br)cc34)C2c2cnc(N(C)C)nc2)cc1
• InChI: InChI=1S/C25H24BrN5O3.C24H26BrN3O4.C21H18BrF3N2O2.C20H22BrN5O2.C20H25ClN2O2/c1-30(2)24-27-13-15(14-28-24)23-22-19(20-12-16(26)4-9-21(20)29-22)10-11-31(23)25(32)34-18-7-5-17(33-3)6-8-18;1-3-32-24(30)28-12-10-18-19-14-17(25)8-9-20(19)27-21(18)22(28)15-4-6-16(7-5-15)23(29)26-11-13-31-2;1-2-29-20(28)27-10-9-15-16-11-14(22)7-8-17(16)26-18(15)19(27)12-3-5-13(6-4-12)21(23,24)25;1-4-28-20(27)26-8-7-14-15-9-13(21)5-6-16(15)24-17(14)18(26)12-10-22-19(23-11-12)25(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/h4-9,12-14,23,29H,10-11H2,1-3H3;4-9,14,22,27H,3,10-13H2,1-2H3,(H,26,29);3-8,11,19,26H,2,9-10H2,1H3;5-6,9-11,18,24H,4,7-8H2,1-3H3;5-6,9-10,13,18,22H,3-4,7-8,11-12H2,1-2H3/b;;;;6-5+
• InChIKey: VMQKNRZPIXGLSZ-XGCMBJNFSA-N
• XLogP: 24.92
• TPSA: 332.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2295.30
LogP ≤ 5	24.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 161340883) is ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC/C=C/CCC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)OCC.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(=O)NCCOC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cnc(N(C)C)nc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Br)cc34)C2c2cnc(N(C)C)nc2)cc1.

What is the InChIKey of ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is VMQKNRZPIXGLSZ-XGCMBJNFSA-N. The full InChI is InChI=1S/C25H24BrN5O3.C24H26BrN3O4.C21H18BrF3N2O2.C20H22BrN5O2.C20H25ClN2O2/c1-30(2)24-27-13-15(14-28-24)23-22-19(20-12-16(26)4-9-21(20)29-22)10-11-31(23)25(32)34-18-7-5-17(33-3)6-8-18;1-3-32-24(30)28-12-10-18-19-14-17(25)8-9-20(19)27-21(18)22(28)15-4-6-16(7-5-15)23(29)26-11-13-31-2;1-2-29-20(28)27-10-9-15-16-11-14(22)7-8-17(16)26-18(15)19(27)12-3-5-13(6-4-12)21(23,24)25;1-4-28-20(27)26-8-7-14-15-9-13(21)5-6-16(15)24-17(14)18(26)12-10-22-19(23-11-12)25(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/h4-9,12-14,23,29H,10-11H2,1-3H3;4-9,14,22,27H,3,10-13H2,1-2H3,(H,26,29);3-8,11,19,26H,2,9-10H2,1H3;5-6,9-11,18,24H,4,7-8H2,1-3H3;5-6,9-10,13,18,22H,3-4,7-8,11-12H2,1-2H3/b;;;;6-5+.

What are the key properties of ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2295.30 g/mol, XLogP of 24.92, 20 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(2-methoxyethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[(E)-hex-3-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-bromo-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 161340883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).