(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C112H101Cl7N10O17 — CID 157104874

About (4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157104874) has the molecular formula C112H101Cl7N10O17 and a molecular weight of 2107.26 g/mol. Its IUPAC name is (4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157104874
• Molecular Formula: C112H101Cl7N10O17
• Molecular Weight: 2107.26 g/mol
• Exact Mass: 2102.52
• IUPAC Name: (4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(=O)Oc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CCOC(=O)Nc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(OC)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCCC2)cc1
• InChI: InChI=1S/C31H31Cl2N3O4.C28H27ClN2O5.C27H23Cl2N3O4.C26H20Cl2N2O4/c32-21-5-10-25(11-6-21)40-31(38)36-16-13-26-27-17-22(33)7-12-28(27)34-29(26)30(36)20-3-8-24(9-4-20)39-19-23(37)18-35-14-1-2-15-35;1-33-15-16-35-21-6-3-18(4-7-21)27-26-23(24-17-19(29)5-12-25(24)30-26)13-14-31(27)28(32)36-22-10-8-20(34-2)9-11-22;1-2-35-26(33)30-19-8-3-16(4-9-19)25-24-21(22-15-18(29)7-12-23(22)31-24)13-14-32(25)27(34)36-20-10-5-17(28)6-11-20;1-15(31)33-19-7-2-16(3-8-19)25-24-21(22-14-18(28)6-11-23(22)29-24)12-13-30(25)26(32)34-20-9-4-17(27)5-10-20/h3-12,17,23,30,34,37H,1-2,13-16,18-19H2;3-12,17,27,30H,13-16H2,1-2H3;3-12,15,25,31H,2,13-14H2,1H3,(H,30,33);2-11,14,25,29H,12-13H2,1H3
• InChIKey: AGEMMGOQFXVYJT-UHFFFAOYSA-N
• XLogP: 26.19
• TPSA: 306.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2107.26
LogP ≤ 5	26.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157104874) is (4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(=O)Oc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CCOC(=O)Nc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(OC)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCCC2)cc1.

What is the InChIKey of (4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is AGEMMGOQFXVYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N3O4.C28H27ClN2O5.C27H23Cl2N3O4.C26H20Cl2N2O4/c32-21-5-10-25(11-6-21)40-31(38)36-16-13-26-27-17-22(33)7-12-28(27)34-29(26)30(36)20-3-8-24(9-4-20)39-19-23(37)18-35-14-1-2-15-35;1-33-15-16-35-21-6-3-18(4-7-21)27-26-23(24-17-19(29)5-12-25(24)30-26)13-14-31(27)28(32)36-22-10-8-20(34-2)9-11-22;1-2-35-26(33)30-19-8-3-16(4-9-19)25-24-21(22-15-18(29)7-12-23(22)31-24)13-14-32(25)27(34)36-20-10-5-17(28)6-11-20;1-15(31)33-19-7-2-16(3-8-19)25-24-21(22-14-18(28)6-11-23(22)29-24)12-13-30(25)26(32)34-20-9-4-17(27)5-10-20/h3-12,17,23,30,34,37H,1-2,13-16,18-19H2;3-12,17,27,30H,13-16H2,1-2H3;3-12,15,25,31H,2,13-14H2,1H3,(H,30,33);2-11,14,25,29H,12-13H2,1H3.

What are the key properties of (4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2107.26 g/mol, XLogP of 26.19, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(ethoxycarbonylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(2-methoxyethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157104874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).