(4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C118H143Cl5N14O19 — CID 160723871

About (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 160723871) has the molecular formula C118H143Cl5N14O19 and a molecular weight of 2238.79 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 160723871
• Molecular Formula: C118H143Cl5N14O19
• Molecular Weight: 2238.79 g/mol
• Exact Mass: 2234.91
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCN(CC)CC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN(CCOC)CCOC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCN(C(C)=O)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN2CCN(CCO)CC2)cc1
• InChI: InChI=1S/C31H33Cl2N3O4.C29H35ClN4O5.C29H37ClN4O4.C29H38ClN3O6/c1-3-35(4-2)18-23(37)19-39-24-10-5-20(6-11-24)30-29-26(27-17-22(33)9-14-28(27)34-29)15-16-36(30)31(38)40-25-12-7-21(32)8-13-25;1-3-38-29(37)34-11-10-24-25-16-21(30)6-9-26(25)31-27(24)28(34)20-4-7-23(8-5-20)39-18-22(36)17-32-12-14-33(15-13-32)19(2)35;1-2-37-29(36)34-12-10-24-25-20-22(30)6-9-26(25)31-27(24)28(34)21-4-7-23(8-5-21)38-19-3-11-32-13-15-33(16-14-32)17-18-35;1-4-38-29(35)33-12-11-24-25-17-21(30)7-10-26(25)31-27(24)28(33)20-5-8-23(9-6-20)39-19-22(34)18-32(13-15-36-2)14-16-37-3/h5-14,17,23,30,34,37H,3-4,15-16,18-19H2,1-2H3;4-9,16,22,28,31,36H,3,10-15,17-18H2,1-2H3;4-9,20,28,31,35H,2-3,10-19H2,1H3;5-10,17,22,28,31,34H,4,11-16,18-19H2,1-3H3
• InChIKey: RTLJAGOTGPBONE-UHFFFAOYSA-N
• XLogP: 19.10
• TPSA: 354.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2238.79
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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 (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 160723871) is (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]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-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCN(CC)CC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN(CCOC)CCOC)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCN(C(C)=O)CC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN2CCN(CCO)CC2)cc1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is RTLJAGOTGPBONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O4.C29H35ClN4O5.C29H37ClN4O4.C29H38ClN3O6/c1-3-35(4-2)18-23(37)19-39-24-10-5-20(6-11-24)30-29-26(27-17-22(33)9-14-28(27)34-29)15-16-36(30)31(38)40-25-12-7-21(32)8-13-25;1-3-38-29(37)34-11-10-24-25-16-21(30)6-9-26(25)31-27(24)28(34)20-4-7-23(8-5-20)39-18-22(36)17-32-12-14-33(15-13-32)19(2)35;1-2-37-29(36)34-12-10-24-25-20-22(30)6-9-26(25)31-27(24)28(34)21-4-7-23(8-5-21)38-19-3-11-32-13-15-33(16-14-32)17-18-35;1-4-38-29(35)33-12-11-24-25-17-21(30)7-10-26(25)31-27(24)28(33)20-5-8-23(9-6-20)39-19-22(34)18-32(13-15-36-2)14-16-37-3/h5-14,17,23,30,34,37H,3-4,15-16,18-19H2,1-2H3;4-9,16,22,28,31,36H,3,10-15,17-18H2,1-2H3;4-9,20,28,31,35H,2-3,10-19H2,1H3;5-10,17,22,28,31,34H,4,11-16,18-19H2,1-3H3.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2238.79 g/mol, XLogP of 19.10, 38 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 160723871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).