tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C110H115Cl5N10O18 — CID 157236457

About tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157236457) has the molecular formula C110H115Cl5N10O18 and a molecular weight of 2042.45 g/mol. Its IUPAC name is tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157236457
• Molecular Formula: C110H115Cl5N10O18
• Molecular Weight: 2042.45 g/mol
• Exact Mass: 2038.68
• IUPAC Name: tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(O)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(O)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC[C@@H](O)CO)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC[C@H](O)CO)cc1.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC2CCOCC2)cc1
• InChI: InChI=1S/2C23H25ClN2O5.C22H23ClN2O3.C22H23ClN2O2.C20H19ClN2O3/c2*1-2-30-23(29)26-10-9-18-19-11-15(24)5-8-20(19)25-21(18)22(26)14-3-6-17(7-4-14)31-13-16(28)12-27;1-22(2,3)28-21(27)25-11-10-16-17-12-14(23)6-9-18(17)24-19(16)20(25)13-4-7-15(26)8-5-13;23-15-3-6-20-19(13-15)18-7-10-24-21(22(18)25-20)14-1-4-16(5-2-14)27-17-8-11-26-12-9-17;1-2-26-20(25)23-10-9-15-16-11-13(21)5-8-17(16)22-18(15)19(23)12-3-6-14(24)7-4-12/h2*3-8,11,16,22,25,27-28H,2,9-10,12-13H2,1H3;4-9,12,20,24,26H,10-11H2,1-3H3;1-6,13,17,21,24-25H,7-12H2;3-8,11,19,22,24H,2,9-10H2,1H3/t16-,22+;16-,22-;20-;;19-/m100.0/s1
• InChIKey: AURQQSUJWCWUIY-OMCSXHAQSA-N
• XLogP: 21.97
• TPSA: 367.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2042.45
LogP ≤ 5	21.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

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 tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157236457) is tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(O)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(O)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC[C@@H](O)CO)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OC[C@H](O)CO)cc1.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC2CCOCC2)cc1.

What is the InChIKey of tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is AURQQSUJWCWUIY-OMCSXHAQSA-N. The full InChI is InChI=1S/2C23H25ClN2O5.C22H23ClN2O3.C22H23ClN2O2.C20H19ClN2O3/c2*1-2-30-23(29)26-10-9-18-19-11-15(24)5-8-20(19)25-21(18)22(26)14-3-6-17(7-4-14)31-13-16(28)12-27;1-22(2,3)28-21(27)25-11-10-16-17-12-14(23)6-9-18(17)24-19(16)20(25)13-4-7-15(26)8-5-13;23-15-3-6-20-19(13-15)18-7-10-24-21(22(18)25-20)14-1-4-16(5-2-14)27-17-8-11-26-12-9-17;1-2-26-20(25)23-10-9-15-16-11-13(21)5-8-17(16)22-18(15)19(23)12-3-6-14(24)7-4-12/h2*3-8,11,16,22,25,27-28H,2,9-10,12-13H2,1H3;4-9,12,20,24,26H,10-11H2,1-3H3;1-6,13,17,21,24-25H,7-12H2;3-8,11,19,22,24H,2,9-10H2,1H3/t16-,22+;16-,22-;20-;;19-/m100.0/s1.

What are the key properties of tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2042.45 g/mol, XLogP of 21.97, 18 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;6-chloro-1-[4-(oxan-4-yloxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;ethyl (1S)-6-chloro-1-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl (1S)-6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157236457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).