propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C87H86Cl5F3N8O10 — CID 157309005

About propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157309005) has the molecular formula C87H86Cl5F3N8O10 and a molecular weight of 1637.95 g/mol. Its IUPAC name is propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157309005
• Molecular Formula: C87H86Cl5F3N8O10
• Molecular Weight: 1637.95 g/mol
• Exact Mass: 1634.49
• IUPAC Name: propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1.CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(Cl)c1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(OC)c1.COc1cccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OC(C)C)c1
• InChI: InChI=1S/C22H20ClF3N2O2.2C22H23ClN2O3.C21H20Cl2N2O2/c1-12(2)30-21(29)28-9-8-16-17-11-15(23)6-7-18(17)27-19(16)20(28)13-4-3-5-14(10-13)22(24,25)26;1-13(2)28-22(26)25-10-9-17-18-12-15(23)7-8-19(18)24-20(17)21(25)14-5-4-6-16(11-14)27-3;1-3-11-28-22(26)25-10-9-17-18-13-15(23)7-8-19(18)24-20(17)21(25)14-5-4-6-16(12-14)27-2;1-12(2)27-21(26)25-9-8-16-17-11-15(23)6-7-18(17)24-19(16)20(25)13-4-3-5-14(22)10-13/h3-7,10-12,20,27H,8-9H2,1-2H3;4-8,11-13,21,24H,9-10H2,1-3H3;4-8,12-13,21,24H,3,9-11H2,1-2H3;3-7,10-12,20,24H,8-9H2,1-2H3
• InChIKey: BCUZZIMRQYXXEM-UHFFFAOYSA-N
• XLogP: 22.95
• TPSA: 199.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1637.95
LogP ≤ 5	22.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157309005) is propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(F)(F)F)c1.CC(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(Cl)c1.CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(OC)c1.COc1cccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OC(C)C)c1.

What is the InChIKey of propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is BCUZZIMRQYXXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2.2C22H23ClN2O3.C21H20Cl2N2O2/c1-12(2)30-21(29)28-9-8-16-17-11-15(23)6-7-18(17)27-19(16)20(28)13-4-3-5-14(10-13)22(24,25)26;1-13(2)28-22(26)25-10-9-17-18-12-15(23)7-8-19(18)24-20(17)21(25)14-5-4-6-16(11-14)27-3;1-3-11-28-22(26)25-10-9-17-18-13-15(23)7-8-19(18)24-20(17)21(25)14-5-4-6-16(12-14)27-2;1-12(2)27-21(26)25-9-8-16-17-11-15(23)6-7-18(17)24-19(16)20(25)13-4-3-5-14(22)10-13/h3-7,10-12,20,27H,8-9H2,1-2H3;4-8,11-13,21,24H,9-10H2,1-3H3;4-8,12-13,21,24H,3,9-11H2,1-2H3;3-7,10-12,20,24H,8-9H2,1-2H3.

What are the key properties of propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1637.95 g/mol, XLogP of 22.95, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157309005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).