(4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C137H116BrCl6F5N12O16 — CID 159071930

About (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159071930) has the molecular formula C137H116BrCl6F5N12O16 and a molecular weight of 2574.11 g/mol. Its IUPAC name is (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 159071930
• Molecular Formula: C137H116BrCl6F5N12O16
• Molecular Weight: 2574.11 g/mol
• Exact Mass: 2568.59
• IUPAC Name: (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: C=CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.C=CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccccc2)cc1.CC(=O)N1CCN(CC(O)COc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C33H34Cl2N4O5.C27H22ClFN2O3.C27H23ClN2O3.C25H17BrClF3N2O2.C25H20ClFN2O3/c1-21(40)38-16-14-37(15-17-38)19-25(41)20-43-26-7-2-22(3-8-26)32-31-28(29-18-24(35)6-11-30(29)36-31)12-13-39(32)33(42)44-27-9-4-23(34)5-10-27;1-2-15-33-20-8-3-17(4-9-20)26-25-22(23-16-18(28)5-12-24(23)30-25)13-14-31(26)27(32)34-21-10-6-19(29)7-11-21;1-2-16-32-20-11-8-18(9-12-20)26-25-22(23-17-19(28)10-13-24(23)29-25)14-15-30(26)27(31)33-21-6-4-3-5-7-21;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;1-31-18-7-2-15(3-8-18)24-23-20(21-14-16(26)4-11-22(21)28-23)12-13-29(24)25(30)32-19-9-5-17(27)6-10-19/h2-11,18,25,32,36,41H,12-17,19-20H2,1H3;2-12,16,26,30H,1,13-15H2;2-13,17,26,29H,1,14-16H2;1-10,13,23,31H,11-12H2;2-11,14,24,28H,12-13H2,1H3
• InChIKey: JZTMGNJLGRMQFG-UHFFFAOYSA-N
• XLogP: 32.59
• TPSA: 307.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2574.11
LogP ≤ 5	32.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159071930) is (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is C=CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.C=CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccccc2)cc1.CC(=O)N1CCN(CC(O)COc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)CC1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is JZTMGNJLGRMQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N4O5.C27H22ClFN2O3.C27H23ClN2O3.C25H17BrClF3N2O2.C25H20ClFN2O3/c1-21(40)38-16-14-37(15-17-38)19-25(41)20-43-26-7-2-22(3-8-26)32-31-28(29-18-24(35)6-11-30(29)36-31)12-13-39(32)33(42)44-27-9-4-23(34)5-10-27;1-2-15-33-20-8-3-17(4-9-20)26-25-22(23-16-18(28)5-12-24(23)30-25)13-14-31(26)27(32)34-21-10-6-19(29)7-11-21;1-2-16-32-20-11-8-18(9-12-20)26-25-22(23-17-19(28)10-13-24(23)29-25)14-15-30(26)27(31)33-21-6-4-3-5-7-21;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;1-31-18-7-2-15(3-8-18)24-23-20(21-14-16(26)4-11-22(21)28-23)12-13-29(24)25(30)32-19-9-5-17(27)6-10-19/h2-11,18,25,32,36,41H,12-17,19-20H2,1H3;2-12,16,26,30H,1,13-15H2;2-13,17,26,29H,1,14-16H2;1-10,13,23,31H,11-12H2;2-11,14,24,28H,12-13H2,1H3.

What are the key properties of (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2574.11 g/mol, XLogP of 32.59, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-bromo-1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159071930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).