(4-chlorophenyl) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C110H96Cl8N8O16 — CID 157194543

About (4-chlorophenyl) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157194543) has the molecular formula C110H96Cl8N8O16 and a molecular weight of 2069.64 g/mol. Its IUPAC name is (4-chlorophenyl) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157194543
• Molecular Formula: C110H96Cl8N8O16
• Molecular Weight: 2069.64 g/mol
• Exact Mass: 2064.45
• IUPAC Name: (4-chlorophenyl) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: C=CCOc1ccc([C@@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CC1(C)OC[C@H](CCOc2ccc([C@@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)O1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1ccc(O)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1ccc(OCC[C@H](O)CO)cc1
• InChI: InChI=1S/C31H30Cl2N2O5.C28H26Cl2N2O5.C27H22Cl2N2O3.C24H18Cl2N2O3/c1-31(2)38-18-24(40-31)14-16-37-22-8-3-19(4-9-22)29-28-25(26-17-21(33)7-12-27(26)34-28)13-15-35(29)30(36)39-23-10-5-20(32)6-11-23;29-18-3-8-22(9-4-18)37-28(35)32-13-11-23-24-15-19(30)5-10-25(24)31-26(23)27(32)17-1-6-21(7-2-17)36-14-12-20(34)16-33;1-2-15-33-20-8-3-17(4-9-20)26-25-22(23-16-19(29)7-12-24(23)30-25)13-14-31(26)27(32)34-21-10-5-18(28)6-11-21;25-15-3-8-18(9-4-15)31-24(30)28-12-11-19-20-13-16(26)5-10-21(20)27-22(19)23(28)14-1-6-17(29)7-2-14/h3-12,17,24,29,34H,13-16,18H2,1-2H3;1-10,15,20,27,31,33-34H,11-14,16H2;2-12,16,26,30H,1,13-15H2;1-10,13,23,27,29H,11-12H2/t24-,29+;20-,27+;26-;23-/m0011/s1
• InChIKey: AQCARDKIPPDSFS-DPIPRQESSA-N
• XLogP: 26.80
• TPSA: 288.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2069.64
LogP ≤ 5	26.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157194543) is (4-chlorophenyl) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-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) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is C=CCOc1ccc([C@@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CC1(C)OC[C@H](CCOc2ccc([C@@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)O1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1ccc(O)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1ccc(OCC[C@H](O)CO)cc1.

What is the InChIKey of (4-chlorophenyl) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is AQCARDKIPPDSFS-DPIPRQESSA-N. The full InChI is InChI=1S/C31H30Cl2N2O5.C28H26Cl2N2O5.C27H22Cl2N2O3.C24H18Cl2N2O3/c1-31(2)38-18-24(40-31)14-16-37-22-8-3-19(4-9-22)29-28-25(26-17-21(33)7-12-27(26)34-28)13-15-35(29)30(36)39-23-10-5-20(32)6-11-23;29-18-3-8-22(9-4-18)37-28(35)32-13-11-23-24-15-19(30)5-10-25(24)31-26(23)27(32)17-1-6-21(7-2-17)36-14-12-20(34)16-33;1-2-15-33-20-8-3-17(4-9-20)26-25-22(23-16-19(29)7-12-24(23)30-25)13-14-31(26)27(32)34-21-10-5-18(28)6-11-21;25-15-3-8-18(9-4-15)31-24(30)28-12-11-19-20-13-16(26)5-10-21(20)27-22(19)23(28)14-1-6-17(29)7-2-14/h3-12,17,24,29,34H,13-16,18H2,1-2H3;1-10,15,20,27,31,33-34H,11-14,16H2;2-12,16,26,30H,1,13-15H2;1-10,13,23,27,29H,11-12H2/t24-,29+;20-,27+;26-;23-/m0011/s1.

What are the key properties of (4-chlorophenyl) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2069.64 g/mol, XLogP of 26.80, 20 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) (1R)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1R)-6-chloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157194543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).