(4-tert-butylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

C126H106Cl3F3N10O5 — CID 159165558

About (4-tert-butylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

(4-tert-butylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (PubChem CID 159165558) has the molecular formula C126H106Cl3F3N10O5 and a molecular weight of 2003.65 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
• PubChem CID: 159165558
• Molecular Formula: C126H106Cl3F3N10O5
• Molecular Weight: 2003.65 g/mol
• Exact Mass: 2000.74
• IUPAC Name: (4-tert-butylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
• SMILES: CC(C)(C)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2)cc1.Cc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccccc1.O=C(c1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1.O=C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1.O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H28N2O.C25H18ClF3N2O.C25H22N2O.2C24H19ClN2O/c1-28(2,3)21-15-13-20(14-16-21)27(31)30-18-17-23-22-11-7-8-12-24(22)29-25(23)26(30)19-9-5-4-6-10-19;26-18-11-7-15(8-12-18)23-22-20(19-3-1-2-4-21(19)30-22)13-14-31(23)24(32)16-5-9-17(10-6-16)25(27,28)29;1-17-9-5-6-12-19(17)25(28)27-16-15-21-20-13-7-8-14-22(20)26-23(21)24(27)18-10-3-2-4-11-18;25-18-12-10-16(11-13-18)23-22-20(19-8-4-5-9-21(19)26-22)14-15-27(23)24(28)17-6-2-1-3-7-17;25-18-12-10-17(11-13-18)24(28)27-15-14-20-19-8-4-5-9-21(19)26-22(20)23(27)16-6-2-1-3-7-16/h4-16,26,29H,17-18H2,1-3H3;1-12,23,30H,13-14H2;2-14,24,26H,15-16H2,1H3;2*1-13,23,26H,14-15H2
• InChIKey: KLAFKONZAYTBLW-UHFFFAOYSA-N
• XLogP: 29.36
• TPSA: 180.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2003.65
LogP ≤ 5	29.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?

The IUPAC name of (4-tert-butylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (CID 159165558) is (4-tert-butylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.

What is the SMILES notation for (4-tert-butylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?

The canonical SMILES for (4-tert-butylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is CC(C)(C)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2)cc1.Cc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccccc1.O=C(c1ccc(C(F)(F)F)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1.O=C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1.O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1.

What is the InChIKey of (4-tert-butylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?

The InChIKey is KLAFKONZAYTBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O.C25H18ClF3N2O.C25H22N2O.2C24H19ClN2O/c1-28(2,3)21-15-13-20(14-16-21)27(31)30-18-17-23-22-11-7-8-12-24(22)29-25(23)26(30)19-9-5-4-6-10-19;26-18-11-7-15(8-12-18)23-22-20(19-3-1-2-4-21(19)30-22)13-14-31(23)24(32)16-5-9-17(10-6-16)25(27,28)29;1-17-9-5-6-12-19(17)25(28)27-16-15-21-20-13-7-8-14-22(20)26-23(21)24(27)18-10-3-2-4-11-18;25-18-12-10-16(11-13-18)23-22-20(19-8-4-5-9-21(19)26-22)14-15-27(23)24(28)17-6-2-1-3-7-17;25-18-12-10-17(11-13-18)24(28)27-15-14-20-19-8-4-5-9-21(19)26-22(20)23(27)16-6-2-1-3-7-16/h4-16,26,29H,17-18H2,1-3H3;1-12,23,30H,13-14H2;2-14,24,26H,15-16H2,1H3;2*1-13,23,26H,14-15H2.

What are the key properties of (4-tert-butylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?

(4-tert-butylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone has a molecular weight of 2003.65 g/mol, XLogP of 29.36, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone;[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone;(2-methylphenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is sourced from PubChem (CID 159165558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).