(4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol

C133H123Cl7F9N15O20S3 — CID 159151230

About (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol

(4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol (PubChem CID 159151230) has the molecular formula C133H123Cl7F9N15O20S3 and a molecular weight of 2766.89 g/mol. Its IUPAC name is (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol.

Molecular Properties

• Compound Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol
• PubChem CID: 159151230
• Molecular Formula: C133H123Cl7F9N15O20S3
• Molecular Weight: 2766.89 g/mol
• Exact Mass: 2761.59
• IUPAC Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol
• SMILES: CCOC(=O)NCC(O)CCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COC(=O)NCC(O)CCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.OCCCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2nc(C(F)(F)F)cs2)cc1.OC[C@@H](O)COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2nc(C(F)(F)F)cs2)cc1.OC[C@H](O)COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2nc(C(F)(F)F)cs2)cc1
• InChI: InChI=1S/C31H31Cl2N3O6.C30H29Cl2N3O6.2C24H21ClF3N3O3S.C24H21ClF3N3O2S/c1-2-40-30(38)34-18-22(37)14-16-41-23-8-3-19(4-9-23)29-28-25(26-17-21(33)7-12-27(26)35-28)13-15-36(29)31(39)42-24-10-5-20(32)6-11-24;1-39-29(37)33-17-21(36)13-15-40-22-7-2-18(3-8-22)28-27-24(25-16-20(32)6-11-26(25)34-27)12-14-35(28)30(38)41-23-9-4-19(31)5-10-23;2*25-14-3-6-19-18(9-14)17-7-8-31(23-30-20(12-35-23)24(26,27)28)22(21(17)29-19)13-1-4-16(5-2-13)34-11-15(33)10-32;25-15-4-7-19-18(12-15)17-8-9-31(23-30-20(13-34-23)24(26,27)28)22(21(17)29-19)14-2-5-16(6-3-14)33-11-1-10-32/h3-12,17,22,29,35,37H,2,13-16,18H2,1H3,(H,34,38);2-11,16,21,28,34,36H,12-15,17H2,1H3,(H,33,37);2*1-6,9,12,15,22,29,32-33H,7-8,10-11H2;2-7,12-13,22,29,32H,1,8-11H2/t22?,29-;21?,28-;15-,22+;15-,22-;22-/m00100/s1
• InChIKey: KJHXFWVCIIFCRC-ISNYFVROSA-N
• XLogP: 29.18
• TPSA: 450.84 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 35
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2766.89
LogP ≤ 5	29.18
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol?

The IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol (CID 159151230) is (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol.

What is the SMILES notation for (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol?

The canonical SMILES for (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol is CCOC(=O)NCC(O)CCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COC(=O)NCC(O)CCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.OCCCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2nc(C(F)(F)F)cs2)cc1.OC[C@@H](O)COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2nc(C(F)(F)F)cs2)cc1.OC[C@H](O)COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2c2nc(C(F)(F)F)cs2)cc1.

What is the InChIKey of (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol?

The InChIKey is KJHXFWVCIIFCRC-ISNYFVROSA-N. The full InChI is InChI=1S/C31H31Cl2N3O6.C30H29Cl2N3O6.2C24H21ClF3N3O3S.C24H21ClF3N3O2S/c1-2-40-30(38)34-18-22(37)14-16-41-23-8-3-19(4-9-23)29-28-25(26-17-21(33)7-12-27(26)35-28)13-15-36(29)31(39)42-24-10-5-20(32)6-11-24;1-39-29(37)33-17-21(36)13-15-40-22-7-2-18(3-8-22)28-27-24(25-16-20(32)6-11-26(25)34-27)12-14-35(28)30(38)41-23-9-4-19(31)5-10-23;2*25-14-3-6-19-18(9-14)17-7-8-31(23-30-20(12-35-23)24(26,27)28)22(21(17)29-19)13-1-4-16(5-2-13)34-11-15(33)10-32;25-15-4-7-19-18(12-15)17-8-9-31(23-30-20(13-34-23)24(26,27)28)22(21(17)29-19)14-2-5-16(6-3-14)33-11-1-10-32/h3-12,17,22,29,35,37H,2,13-16,18H2,1H3,(H,34,38);2-11,16,21,28,34,36H,12-15,17H2,1H3,(H,33,37);2*1-6,9,12,15,22,29,32-33H,7-8,10-11H2;2-7,12-13,22,29,32H,1,8-11H2/t22?,29-;21?,28-;15-,22+;15-,22-;22-/m00100/s1.

What are the key properties of (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol?

(4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol has a molecular weight of 2766.89 g/mol, XLogP of 29.18, 35 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) (1S)-6-chloro-1-[4-[4-(ethoxycarbonylamino)-3-hydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(2R)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;(2S)-3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol;3-[4-[(1S)-6-chloro-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 159151230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).