(3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole

C25H22ClFN6 — CID 25204150

About (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole

(3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 25204150) has the molecular formula C25H22ClFN6 and a molecular weight of 460.94 g/mol. Its IUPAC name is (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 25204150
• Molecular Formula: C25H22ClFN6
• Molecular Weight: 460.94 g/mol
• Exact Mass: 460.16
• IUPAC Name: (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: Cn1ccc(C2N[C@@](C)(c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2cc(Cl)ccc32)n1
• InChI: InChI=1S/C25H22ClFN6/c1-25(24-28-13-21(30-24)14-3-6-16(27)7-4-14)12-18-17-8-5-15(26)11-20(17)29-22(18)23(31-25)19-9-10-33(2)32-19/h3-11,13,23,29,31H,12H2,1-2H3,(H,28,30)/t23?,25-/m1/s1
• InChIKey: DFWAYTKOWNODKA-XSWBTSGESA-N
• XLogP: 5.23
• TPSA: 74.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.94
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole (CID 25204150) is (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole is Cn1ccc(C2N[C@@](C)(c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2cc(Cl)ccc32)n1.

What is the InChIKey of (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is DFWAYTKOWNODKA-XSWBTSGESA-N. The full InChI is InChI=1S/C25H22ClFN6/c1-25(24-28-13-21(30-24)14-3-6-16(27)7-4-14)12-18-17-8-5-15(26)11-20(17)29-22(18)23(31-25)19-9-10-33(2)32-19/h3-11,13,23,29,31H,12H2,1-2H3,(H,28,30)/t23?,25-/m1/s1.

What are the key properties of (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole?

(3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 460.94 g/mol, XLogP of 5.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-methylpyrazol-3-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 25204150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).