6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C98H101Cl4N13O11 — CID 159603477

About 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159603477) has the molecular formula C98H101Cl4N13O11 and a molecular weight of 1778.78 g/mol. Its IUPAC name is 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 159603477
• Molecular Formula: C98H101Cl4N13O11
• Molecular Weight: 1778.78 g/mol
• Exact Mass: 1775.65
• IUPAC Name: 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)Cn2ccnc2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN(CC)CC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc2c(c1)CCO2.Clc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc2c(c1)CCO2
• InChI: InChI=1S/C27H34ClN3O3.C26H27ClN4O4.C23H19ClN4O.C22H21ClN2O3/c1-4-30(5-2)15-7-17-34-21-11-8-19(9-12-21)26-25-22(14-16-31(26)27(32)33-6-3)23-18-20(28)10-13-24(23)29-25;1-2-34-26(33)31-11-9-21-22-13-18(27)5-8-23(22)29-24(21)25(31)17-3-6-20(7-4-17)35-15-19(32)14-30-12-10-28-16-30;24-16-3-4-19-18(13-16)17-6-10-28(23-25-8-1-9-26-23)22(21(17)27-19)15-2-5-20-14(12-15)7-11-29-20;1-2-27-22(26)25-9-7-16-17-12-15(23)4-5-18(17)24-20(16)21(25)14-3-6-19-13(11-14)8-10-28-19/h8-13,18,26,29H,4-7,14-17H2,1-3H3;3-8,10,12-13,16,19,25,29,32H,2,9,11,14-15H2,1H3;1-5,8-9,12-13,22,27H,6-7,10-11H2;3-6,11-12,21,24H,2,7-10H2,1H3
• InChIKey: MLUBATUGMDSZFV-UHFFFAOYSA-N
• XLogP: 20.16
• TPSA: 259.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1778.78
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159603477) is 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)Cn2ccnc2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN(CC)CC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc2c(c1)CCO2.Clc1ccc2[nH]c3c(c2c1)CCN(c1ncccn1)C3c1ccc2c(c1)CCO2.

What is the InChIKey of 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is MLUBATUGMDSZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3.C26H27ClN4O4.C23H19ClN4O.C22H21ClN2O3/c1-4-30(5-2)15-7-17-34-21-11-8-19(9-12-21)26-25-22(14-16-31(26)27(32)33-6-3)23-18-20(28)10-13-24(23)29-25;1-2-34-26(33)31-11-9-21-22-13-18(27)5-8-23(22)29-24(21)25(31)17-3-6-20(7-4-17)35-15-19(32)14-30-12-10-28-16-30;24-16-3-4-19-18(13-16)17-6-10-28(23-25-8-1-9-26-23)22(21(17)27-19)15-2-5-20-14(12-15)7-11-29-20;1-2-27-22(26)25-9-7-16-17-12-15(23)4-5-18(17)24-20(16)21(25)14-3-6-19-13(11-14)8-10-28-19/h8-13,18,26,29H,4-7,14-17H2,1-3H3;3-8,10,12-13,16,19,25,29,32H,2,9,11,14-15H2,1H3;1-5,8-9,12-13,22,27H,6-7,10-11H2;3-6,11-12,21,24H,2,7-10H2,1H3.

What are the key properties of 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1778.78 g/mol, XLogP of 20.16, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethyl 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159603477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).