(4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C109H88BrCl6F4N11O16 — CID 158169848

About (4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158169848) has the molecular formula C109H88BrCl6F4N11O16 and a molecular weight of 2176.58 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158169848
• Molecular Formula: C109H88BrCl6F4N11O16
• Molecular Weight: 2176.58 g/mol
• Exact Mass: 2171.37
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCC(Nc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc([N+](=O)[O-])cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1.O=C1OCC(COc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)O1
• InChI: InChI=1S/C32H32Cl2N4O4.C28H22Cl2N2O6.C25H17BrF4N2O2.C24H17Cl2N3O4/c1-2-41-31(39)37-16-13-24(14-17-37)35-23-8-3-20(4-9-23)30-29-26(27-19-22(34)7-12-28(27)36-29)15-18-38(30)32(40)42-25-10-5-21(33)6-11-25;29-17-3-8-20(9-4-17)37-27(33)32-12-11-22-23-13-18(30)5-10-24(23)31-25(22)26(32)16-1-6-19(7-2-16)35-14-21-15-36-28(34)38-21;26-16-5-10-21-20(13-16)19-11-12-32(24(33)34-18-8-6-17(27)7-9-18)23(22(19)31-21)14-1-3-15(4-2-14)25(28,29)30;25-15-3-8-18(9-4-15)33-24(30)28-12-11-19-20-13-16(26)5-10-21(20)27-22(19)23(28)14-1-6-17(7-2-14)29(31)32/h3-12,19,24,30,35-36H,2,13-18H2,1H3;1-10,13,21,26,31H,11-12,14-15H2;1-10,13,23,31H,11-12H2;1-10,13,23,27H,11-12H2
• InChIKey: KSZNWCIGCKPJSZ-UHFFFAOYSA-N
• XLogP: 27.95
• TPSA: 310.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2176.58
LogP ≤ 5	27.95
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158169848) is (4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCC(Nc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc([N+](=O)[O-])cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1.O=C1OCC(COc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)O1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is KSZNWCIGCKPJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4O4.C28H22Cl2N2O6.C25H17BrF4N2O2.C24H17Cl2N3O4/c1-2-41-31(39)37-16-13-24(14-17-37)35-23-8-3-20(4-9-23)30-29-26(27-19-22(34)7-12-28(27)36-29)15-18-38(30)32(40)42-25-10-5-21(33)6-11-25;29-17-3-8-20(9-4-17)37-27(33)32-12-11-22-23-13-18(30)5-10-24(23)31-25(22)26(32)16-1-6-19(7-2-16)35-14-21-15-36-28(34)38-21;26-16-5-10-21-20(13-16)19-11-12-32(24(33)34-18-8-6-17(27)7-9-18)23(22(19)31-21)14-1-3-15(4-2-14)25(28,29)30;25-15-3-8-18(9-4-15)33-24(30)28-12-11-19-20-13-16(26)5-10-21(20)27-22(19)23(28)14-1-6-17(7-2-14)29(31)32/h3-12,19,24,30,35-36H,2,13-18H2,1H3;1-10,13,21,26,31H,11-12,14-15H2;1-10,13,23,31H,11-12H2;1-10,13,23,27H,11-12H2.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2176.58 g/mol, XLogP of 27.95, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-[(1-ethoxycarbonylpiperidin-4-yl)amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158169848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).