(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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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

C110H120Br2Cl4N20O9 — CID 158535444

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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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 158535444) has the molecular formula C110H120Br2Cl4N20O9 and a molecular weight of 2167.92 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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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: 158535444
• Molecular Formula: C110H120Br2Cl4N20O9
• Molecular Weight: 2167.92 g/mol
• Exact Mass: 2162.67
• 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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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(CN2CCN(C)CC2)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.C26H31BrN4O2.C24H21Cl2N5O2.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;1-3-33-26(32)31-11-10-21-22-16-20(27)8-9-23(22)28-24(21)25(31)19-6-4-18(5-7-19)17-30-14-12-29(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;1-4-28-20(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;4-9,16,25,28H,3,10-15,17H2,1-2H3;3-8,11-13,22,29H,9-10H2,1-2H3;5-6,9-11,18,24H,4,7-8H2,1-3H3;3-4,7-8,13,16-17H,5-6H2,1-2H3
• InChIKey: HNWQMYHCRHMGPH-UHFFFAOYSA-N
• XLogP: 22.13
• TPSA: 297.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2167.92
LogP ≤ 5	22.13
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'}

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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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 158535444) 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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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(CN2CCN(C)CC2)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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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 HNWQMYHCRHMGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O3.C26H31BrN4O2.C24H21Cl2N5O2.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;1-3-33-26(32)31-11-10-21-22-16-20(27)8-9-23(22)28-24(21)25(31)19-6-4-18(5-7-19)17-30-14-12-29(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;1-4-28-20(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;4-9,16,25,28H,3,10-15,17H2,1-2H3;3-8,11-13,22,29H,9-10H2,1-2H3;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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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 2167.92 g/mol, XLogP of 22.13, 14 rotatable bonds, 6 hydrogen bond donors, and 19 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-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[(4-methylpiperazin-1-yl)methyl]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 158535444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).