(4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C106H110Cl5IN12O14 — CID 157076650

About (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157076650) has the molecular formula C106H110Cl5IN12O14 and a molecular weight of 2080.28 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157076650
• Molecular Formula: C106H110Cl5IN12O14
• Molecular Weight: 2080.28 g/mol
• Exact Mass: 2076.58
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2ccnc2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CO)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2ccnc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCI)cc1
• InChI: InChI=1S/C29H33ClN4O3.C27H23Cl2IN2O3.C27H29ClN4O3.C23H25ClN2O5/c1-20(2)18-37-29(35)34-14-11-24-25-17-22(30)7-10-26(25)32-27(24)28(34)21-5-8-23(9-6-21)36-16-4-3-13-33-15-12-31-19-33;28-18-4-9-21(10-5-18)35-27(33)32-14-12-22-23-16-19(29)6-11-24(23)31-25(22)26(32)17-2-7-20(8-3-17)34-15-1-13-30;1-2-34-27(33)32-14-11-22-23-17-20(28)7-10-24(23)30-25(22)26(32)19-5-8-21(9-6-19)35-16-4-3-13-31-15-12-29-18-31;1-2-30-23(29)26-10-9-18-19-11-15(24)5-8-20(19)25-21(18)22(26)14-3-6-17(7-4-14)31-13-16(28)12-27/h5-10,12,15,17,19-20,28,32H,3-4,11,13-14,16,18H2,1-2H3;2-11,16,26,31H,1,12-15H2;5-10,12,15,17-18,26,30H,2-4,11,13-14,16H2,1H3;3-8,11,16,22,25,27-28H,2,9-10,12-13H2,1H3
• InChIKey: ADAWTEUJMPJSSR-UHFFFAOYSA-N
• XLogP: 24.08
• TPSA: 294.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2080.28
LogP ≤ 5	24.08
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157076650) is (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2ccnc2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CO)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCn2ccnc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCI)cc1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is ADAWTEUJMPJSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3.C27H23Cl2IN2O3.C27H29ClN4O3.C23H25ClN2O5/c1-20(2)18-37-29(35)34-14-11-24-25-17-22(30)7-10-26(25)32-27(24)28(34)21-5-8-23(9-6-21)36-16-4-3-13-33-15-12-31-19-33;28-18-4-9-21(10-5-18)35-27(33)32-14-12-22-23-16-19(29)6-11-24(23)31-25(22)26(32)17-2-7-20(8-3-17)34-15-1-13-30;1-2-34-27(33)32-14-11-22-23-17-20(28)7-10-24(23)30-25(22)26(32)19-5-8-21(9-6-19)35-16-4-3-13-31-15-12-29-18-31;1-2-30-23(29)26-10-9-18-19-11-15(24)5-8-20(19)25-21(18)22(26)14-3-6-17(7-4-14)31-13-16(28)12-27/h5-10,12,15,17,19-20,28,32H,3-4,11,13-14,16,18H2,1-2H3;2-11,16,26,31H,1,12-15H2;5-10,12,15,17-18,26,30H,2-4,11,13-14,16H2,1H3;3-8,11,16,22,25,27-28H,2,9-10,12-13H2,1H3.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2080.28 g/mol, XLogP of 24.08, 29 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-(3-iodopropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157076650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).