5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate

C76H70F3N15O3S — CID 157398018

About 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate

5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate (PubChem CID 157398018) has the molecular formula C76H70F3N15O3S and a molecular weight of 1330.56 g/mol. Its IUPAC name is 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate
• PubChem CID: 157398018
• Molecular Formula: C76H70F3N15O3S
• Molecular Weight: 1330.56 g/mol
• Exact Mass: 1329.55
• IUPAC Name: 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(C2N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)CC1.Cc1cc(C2N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)no1.Cc1ncc(C2NC(C)(c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2cc(F)ccc32)s1
• InChI: InChI=1S/C27H29N5O2.C25H21F2N5S.C24H20FN5O/c1-34-27(33)32-13-11-18(12-14-32)24-25-20(19-9-5-6-10-21(19)29-25)15-22(30-24)26-28-16-23(31-26)17-7-3-2-4-8-17;1-13-28-12-21(33-13)23-22-18(17-8-7-16(27)9-19(17)30-22)10-25(2,32-23)24-29-11-20(31-24)14-3-5-15(26)6-4-14;1-13-10-19(30-31-13)23-22-17(16-4-2-3-5-18(16)27-22)11-20(28-23)24-26-12-21(29-24)14-6-8-15(25)9-7-14/h2-10,16,18,22,24,29-30H,11-15H2,1H3,(H,28,31);3-9,11-12,23,30,32H,10H2,1-2H3,(H,29,31);2-10,12,20,23,27-28H,11H2,1H3,(H,26,29)/t22-,24?;;20-,23?/m1.1/s1
• InChIKey: BMUPSJNMRQPNOI-FPDOZVMSSA-N
• XLogP: 15.69
• TPSA: 237.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1330.56
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate?

The IUPAC name of 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate (CID 157398018) is 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(C2N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)CC1.Cc1cc(C2N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)no1.Cc1ncc(C2NC(C)(c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2cc(F)ccc32)s1.

What is the InChIKey of 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate?

The InChIKey is BMUPSJNMRQPNOI-FPDOZVMSSA-N. The full InChI is InChI=1S/C27H29N5O2.C25H21F2N5S.C24H20FN5O/c1-34-27(33)32-13-11-18(12-14-32)24-25-20(19-9-5-6-10-21(19)29-25)15-22(30-24)26-28-16-23(31-26)17-7-3-2-4-8-17;1-13-28-12-21(33-13)23-22-18(17-8-7-16(27)9-19(17)30-22)10-25(2,32-23)24-29-11-20(31-24)14-3-5-15(26)6-4-14;1-13-10-19(30-31-13)23-22-17(16-4-2-3-5-18(16)27-22)11-20(28-23)24-26-12-21(29-24)14-6-8-15(25)9-7-14/h2-10,16,18,22,24,29-30H,11-15H2,1H3,(H,28,31);3-9,11-12,23,30,32H,10H2,1-2H3,(H,29,31);2-10,12,20,23,27-28H,11H2,1H3,(H,26,29)/t22-,24?;;20-,23?/m1.1/s1.

What are the key properties of 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate?

5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate has a molecular weight of 1330.56 g/mol, XLogP of 15.69, 9 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-fluoro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methyl-1,3-thiazole;3-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-5-methyl-1,2-oxazole;methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 157398018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).