(4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C106H111Br2Cl4N19O10 — CID 159002856

About (4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159002856) has the molecular formula C106H111Br2Cl4N19O10 and a molecular weight of 2112.80 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 159002856
• Molecular Formula: C106H111Br2Cl4N19O10
• Molecular Weight: 2112.80 g/mol
• Exact Mass: 2107.59
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)C1NCCc2c1[nH]c1ccc(Cl)cc21.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(=O)N2CCN(C)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(=O)NC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cnc(N(C)C)nc1.CN(C)c1ncc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cn1
• InChI: InChI=1S/C26H29BrN4O3.C24H21Cl2N5O2.C22H22BrN3O3.C20H22ClN5O2.C14H17ClN2/c1-3-34-26(33)31-11-10-20-21-16-19(27)8-9-22(21)28-23(20)24(31)17-4-6-18(7-5-17)25(32)30-14-12-29(2)13-15-30;1-30(2)23-27-12-14(13-28-23)22-21-18(19-11-16(26)5-8-20(19)29-21)9-10-31(22)24(32)33-17-6-3-15(25)4-7-17;1-3-29-22(28)26-11-10-16-17-12-15(23)8-9-18(17)25-19(16)20(26)13-4-6-14(7-5-13)21(27)24-2;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;1-8(2)13-14-10(5-6-16-13)11-7-9(15)3-4-12(11)17-14/h4-9,16,24,28H,3,10-15H2,1-2H3;3-8,11-13,22,29H,9-10H2,1-2H3;4-9,12,20,25H,3,10-11H2,1-2H3,(H,24,27);5-6,9-11,18,24H,4,7-8H2,1-3H3;3-4,7-8,13,16-17H,5-6H2,1-2H3
• InChIKey: JROASEFEIMOWRF-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 319.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2112.80
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	7
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 (4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159002856) is (4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)C1NCCc2c1[nH]c1ccc(Cl)cc21.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(=O)N2CCN(C)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(=O)NC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cnc(N(C)C)nc1.CN(C)c1ncc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cn1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is JROASEFEIMOWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O3.C24H21Cl2N5O2.C22H22BrN3O3.C20H22ClN5O2.C14H17ClN2/c1-3-34-26(33)31-11-10-20-21-16-19(27)8-9-22(21)28-23(20)24(31)17-4-6-18(7-5-17)25(32)30-14-12-29(2)13-15-30;1-30(2)23-27-12-14(13-28-23)22-21-18(19-11-16(26)5-8-20(19)29-21)9-10-31(22)24(32)33-17-6-3-15(25)4-7-17;1-3-29-22(28)26-11-10-16-17-12-15(23)8-9-18(17)25-19(16)20(26)13-4-6-14(7-5-13)21(27)24-2;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;1-8(2)13-14-10(5-6-16-13)11-7-9(15)3-4-12(11)17-14/h4-9,16,24,28H,3,10-15H2,1-2H3;3-8,11-13,22,29H,9-10H2,1-2H3;4-9,12,20,25H,3,10-11H2,1-2H3,(H,24,27);5-6,9-11,18,24H,4,7-8H2,1-3H3;3-4,7-8,13,16-17H,5-6H2,1-2H3.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2112.80 g/mol, XLogP of 21.74, 13 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl 6-bromo-1-[4-(methylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159002856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).