[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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

C112H103BrCl4N10O15 — CID 157398474

About [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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

[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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 157398474) has the molecular formula C112H103BrCl4N10O15 and a molecular weight of 2050.83 g/mol. Its IUPAC name is [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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: [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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: 157398474
• Molecular Formula: C112H103BrCl4N10O15
• Molecular Weight: 2050.83 g/mol
• Exact Mass: 2046.55
• IUPAC Name: [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(=O)N2CCN(CCO)CC2)cc1.COCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(OC)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C31H25ClN2O2.C28H27ClN2O5.C27H31BrN4O4.C26H20Cl2N2O4/c1-36-25-14-11-22(12-15-25)30-29-26(27-19-24(32)13-16-28(27)33-29)17-18-34(30)31(35)23-9-7-21(8-10-23)20-5-3-2-4-6-20;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;1-2-36-27(35)32-10-9-21-22-17-20(28)7-8-23(22)29-24(21)25(32)18-3-5-19(6-4-18)26(34)31-13-11-30(12-14-31)15-16-33;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/h2-16,19,30,33H,17-18H2,1H3;3-12,17,27,30H,13-16H2,1-2H3;3-8,17,25,29,33H,2,9-16H2,1H3;2-11,14,25,29H,12-13H2,1H3
• InChIKey: BMWBANKTDQNVBR-UHFFFAOYSA-N
• XLogP: 23.62
• TPSA: 279.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2050.83
LogP ≤ 5	23.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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 [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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 [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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 157398474) is [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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 [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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 [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C(=O)N2CCN(CCO)CC2)cc1.COCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(OC)cc2)cc1.COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2ccc(-c3ccccc3)cc2)cc1.

What is the InChIKey of [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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 BMWBANKTDQNVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O2.C28H27ClN2O5.C27H31BrN4O4.C26H20Cl2N2O4/c1-36-25-14-11-22(12-15-25)30-29-26(27-19-24(32)13-16-28(27)33-29)17-18-34(30)31(35)23-9-7-21(8-10-23)20-5-3-2-4-6-20;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;1-2-36-27(35)32-10-9-21-22-17-20(28)7-8-23(22)29-24(21)25(32)18-3-5-19(6-4-18)26(34)31-13-11-30(12-14-31)15-16-33;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/h2-16,19,30,33H,17-18H2,1H3;3-12,17,27,30H,13-16H2,1-2H3;3-8,17,25,29,33H,2,9-16H2,1H3;2-11,14,25,29H,12-13H2,1H3.

What are the key properties of [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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?

[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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 2050.83 g/mol, XLogP of 23.62, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-phenylphenyl)methanone;(4-chlorophenyl) 1-(4-acetyloxyphenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-bromo-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]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 157398474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).