(4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone

C128H115Cl3N10O10S — CID 158948776

About (4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone

(4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone (PubChem CID 158948776) has the molecular formula C128H115Cl3N10O10S and a molecular weight of 2091.81 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone
• PubChem CID: 158948776
• Molecular Formula: C128H115Cl3N10O10S
• Molecular Weight: 2091.81 g/mol
• Exact Mass: 2088.76
• IUPAC Name: (4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone
• SMILES: COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(Cl)cc(Cl)c2)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(C(C)(C)C)cc2)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(Cl)cc2)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2C)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1
• InChI: InChI=1S/C29H30N2O2.C26H24N2O2.C25H20Cl2N2O2.C25H21ClN2O2.C23H20N2O2S/c1-29(2,3)21-13-9-20(10-14-21)28(32)31-18-17-24-23-7-5-6-8-25(23)30-26(24)27(31)19-11-15-22(33-4)16-12-19;1-17-7-3-4-8-20(17)26(29)28-16-15-22-21-9-5-6-10-23(21)27-24(22)25(28)18-11-13-19(30-2)14-12-18;1-31-19-8-6-15(7-9-19)24-23-21(20-4-2-3-5-22(20)28-23)10-11-29(24)25(30)16-12-17(26)14-18(27)13-16;1-30-19-12-8-16(9-13-19)24-23-21(20-4-2-3-5-22(20)27-23)14-15-28(24)25(29)17-6-10-18(26)11-7-17;1-27-16-10-8-15(9-11-16)22-21-18(17-5-2-3-6-19(17)24-21)12-13-25(22)23(26)20-7-4-14-28-20/h5-16,27,30H,17-18H2,1-4H3;3-14,25,27H,15-16H2,1-2H3;2-9,12-14,24,28H,10-11H2,1H3;2-13,24,27H,14-15H2,1H3;2-11,14,22,24H,12-13H2,1H3
• InChIKey: JLDSRAIBCICULH-UHFFFAOYSA-N
• XLogP: 28.45
• TPSA: 226.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2091.81
LogP ≤ 5	28.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone?

The IUPAC name of (4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone (CID 158948776) is (4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone.

What is the SMILES notation for (4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone?

The canonical SMILES for (4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone is COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(Cl)cc(Cl)c2)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(C(C)(C)C)cc2)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(Cl)cc2)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2C)cc1.COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1.

What is the InChIKey of (4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone?

The InChIKey is JLDSRAIBCICULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2.C26H24N2O2.C25H20Cl2N2O2.C25H21ClN2O2.C23H20N2O2S/c1-29(2,3)21-13-9-20(10-14-21)28(32)31-18-17-24-23-7-5-6-8-25(23)30-26(24)27(31)19-11-15-22(33-4)16-12-19;1-17-7-3-4-8-20(17)26(29)28-16-15-22-21-9-5-6-10-23(21)27-24(22)25(28)18-11-13-19(30-2)14-12-18;1-31-19-8-6-15(7-9-19)24-23-21(20-4-2-3-5-22(20)28-23)10-11-29(24)25(30)16-12-17(26)14-18(27)13-16;1-30-19-12-8-16(9-13-19)24-23-21(20-4-2-3-5-22(20)27-23)14-15-28(24)25(29)17-6-10-18(26)11-7-17;1-27-16-10-8-15(9-11-16)22-21-18(17-5-2-3-6-19(17)24-21)12-13-25(22)23(26)20-7-4-14-28-20/h5-16,27,30H,17-18H2,1-4H3;3-14,25,27H,15-16H2,1-2H3;2-9,12-14,24,28H,10-11H2,1H3;2-13,24,27H,14-15H2,1H3;2-11,14,22,24H,12-13H2,1H3.

What are the key properties of (4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone?

(4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 2091.81 g/mol, XLogP of 28.45, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(4-chlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;(3,5-dichlorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-methylphenyl)methanone;[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 158948776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).