(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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C111H122BrCl5N20O9 — CID 159189733

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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159189733) has the molecular formula C111H122BrCl5N20O9 and a molecular weight of 2137.50 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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 159189733
• Molecular Formula: C111H122BrCl5N20O9
• Molecular Weight: 2137.50 g/mol
• Exact Mass: 2132.73
• 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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-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(CN2CCN(C)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N2CCN(CC)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/C27H31ClN4O3.C26H31BrN4O2.C24H21Cl2N5O2.C20H22ClN5O2.C14H17ClN2/c1-3-30-13-15-31(16-14-30)26(33)19-7-5-18(6-8-19)25-24-21(11-12-32(25)27(34)35-4-2)22-17-20(28)9-10-23(22)29-24;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/h5-10,17,25,29H,3-4,11-16H2,1-2H3;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: KNXXRVJMWMIGAD-UHFFFAOYSA-N
• XLogP: 22.41
• TPSA: 297.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2137.50
LogP ≤ 5	22.41
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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159189733) 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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-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(CN2CCN(C)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N2CCN(CC)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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is KNXXRVJMWMIGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3.C26H31BrN4O2.C24H21Cl2N5O2.C20H22ClN5O2.C14H17ClN2/c1-3-30-13-15-31(16-14-30)26(33)19-7-5-18(6-8-19)25-24-21(11-12-32(25)27(34)35-4-2)22-17-20(28)9-10-23(22)29-24;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/h5-10,17,25,29H,3-4,11-16H2,1-2H3;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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2137.50 g/mol, XLogP of 22.41, 15 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-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;ethyl 6-chloro-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159189733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).