(2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C118H134Cl5N13O14 — CID 157182015

About (2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157182015) has the molecular formula C118H134Cl5N13O14 and a molecular weight of 2135.71 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157182015
• Molecular Formula: C118H134Cl5N13O14
• Molecular Weight: 2135.71 g/mol
• Exact Mass: 2131.86
• IUPAC Name: (2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCN(C)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCNC(C)C)cc1.CN1CCCC(COc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)OCc3ccccc3Cl)cc2)C1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCC3CCCN(C)C3)cc2)cc1
• InChI: InChI=1S/C32H33Cl2N3O3.C32H34ClN3O4.C28H35ClN4O4.C26H32ClN3O3/c1-36-15-4-5-21(18-36)19-39-25-11-8-22(9-12-25)31-30-26(27-17-24(33)10-13-29(27)35-30)14-16-37(31)32(38)40-20-23-6-2-3-7-28(23)34;1-35-16-3-4-21(19-35)20-39-25-8-5-22(6-9-25)31-30-27(28-18-23(33)7-14-29(28)34-30)15-17-36(31)32(37)40-26-12-10-24(38-2)11-13-26;1-3-36-28(35)33-11-10-23-24-16-20(29)6-9-25(24)30-26(23)27(33)19-4-7-22(8-5-19)37-18-21(34)17-32-14-12-31(2)13-15-32;1-4-32-26(31)30-14-12-21-22-16-19(27)8-11-23(22)29-24(21)25(30)18-6-9-20(10-7-18)33-15-5-13-28-17(2)3/h2-3,6-13,17,21,31,35H,4-5,14-16,18-20H2,1H3;5-14,18,21,31,34H,3-4,15-17,19-20H2,1-2H3;4-9,16,21,27,30,34H,3,10-15,17-18H2,1-2H3;6-11,16-17,25,28-29H,4-5,12-15H2,1-3H3
• InChIKey: AORGDWCWTSPOHO-UHFFFAOYSA-N
• XLogP: 23.78
• TPSA: 272.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2135.71
LogP ≤ 5	23.78
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157182015) is (2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCN(C)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCNC(C)C)cc1.CN1CCCC(COc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)OCc3ccccc3Cl)cc2)C1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCC3CCCN(C)C3)cc2)cc1.

What is the InChIKey of (2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is AORGDWCWTSPOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N3O3.C32H34ClN3O4.C28H35ClN4O4.C26H32ClN3O3/c1-36-15-4-5-21(18-36)19-39-25-11-8-22(9-12-25)31-30-26(27-17-24(33)10-13-29(27)35-30)14-16-37(31)32(38)40-20-23-6-2-3-7-28(23)34;1-35-16-3-4-21(19-35)20-39-25-8-5-22(6-9-25)31-30-27(28-18-23(33)7-14-29(28)34-30)15-17-36(31)32(37)40-26-12-10-24(38-2)11-13-26;1-3-36-28(35)33-11-10-23-24-16-20(29)6-9-25(24)30-26(23)27(33)19-4-7-22(8-5-19)37-18-21(34)17-32-14-12-31(2)13-15-32;1-4-32-26(31)30-14-12-21-22-16-19(27)8-11-23(22)29-24(21)25(30)18-6-9-20(10-7-18)33-15-5-13-28-17(2)3/h2-3,6-13,17,21,31,35H,4-5,14-16,18-20H2,1H3;5-14,18,21,31,34H,3-4,15-17,19-20H2,1-2H3;4-9,16,21,27,30,34H,3,10-15,17-18H2,1-2H3;6-11,16-17,25,28-29H,4-5,12-15H2,1-3H3.

What are the key properties of (2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2135.71 g/mol, XLogP of 23.78, 27 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-(propan-2-ylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157182015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).