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-(oxiran-2-ylmethoxy)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

C109H124Cl4N12O15 — CID 157377246

About 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-(oxiran-2-ylmethoxy)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

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-(oxiran-2-ylmethoxy)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 157377246) has the molecular formula C109H124Cl4N12O15 and a molecular weight of 1984.07 g/mol. Its IUPAC name is 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-(oxiran-2-ylmethoxy)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: 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-(oxiran-2-ylmethoxy)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: 157377246
• Molecular Formula: C109H124Cl4N12O15
• Molecular Weight: 1984.07 g/mol
• Exact Mass: 1980.81
• IUPAC Name: 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-(oxiran-2-ylmethoxy)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(OCC2CO2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCNC(C)C)cc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCC3CCCN(C)C3)cc2)cc1
• InChI: InChI=1S/C32H34ClN3O4.C28H35ClN4O4.C26H32ClN3O3.C23H23ClN2O4/c1-35-16-3-4-21(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;1-2-28-23(27)26-10-9-18-19-11-15(24)5-8-20(19)25-21(18)22(26)14-3-6-16(7-4-14)29-12-17-13-30-17/h5-14,18,21,31,34H,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;3-8,11,17,22,25H,2,9-10,12-13H2,1H3
• InChIKey: BKLPSQQHLSVFQF-UHFFFAOYSA-N
• XLogP: 21.00
• TPSA: 281.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1984.07
LogP ≤ 5	21.00
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-(oxiran-2-ylmethoxy)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 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-(oxiran-2-ylmethoxy)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 157377246) is 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-(oxiran-2-ylmethoxy)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 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-(oxiran-2-ylmethoxy)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 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-(oxiran-2-ylmethoxy)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(OCC2CO2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCNC(C)C)cc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCC3CCCN(C)C3)cc2)cc1.

What is the InChIKey of 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-(oxiran-2-ylmethoxy)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 BKLPSQQHLSVFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O4.C28H35ClN4O4.C26H32ClN3O3.C23H23ClN2O4/c1-35-16-3-4-21(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;1-2-28-23(27)26-10-9-18-19-11-15(24)5-8-20(19)25-21(18)22(26)14-3-6-16(7-4-14)29-12-17-13-30-17/h5-14,18,21,31,34H,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;3-8,11,17,22,25H,2,9-10,12-13H2,1H3.

What are the key properties of 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-(oxiran-2-ylmethoxy)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?

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-(oxiran-2-ylmethoxy)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 1984.07 g/mol, XLogP of 21.00, 26 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(oxiran-2-ylmethoxy)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 157377246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).