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

C26H24ClFN6 — CID 25204076

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

(3R)-7-chloro-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 25204076) has the molecular formula C26H24ClFN6 and a molecular weight of 474.97 g/mol. Its IUPAC name is (3R)-7-chloro-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (3R)-7-chloro-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 25204076
• Molecular Formula: C26H24ClFN6
• Molecular Weight: 474.97 g/mol
• Exact Mass: 474.17
• IUPAC Name: (3R)-7-chloro-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CCn1cc(C2N[C@@](C)(c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2cc(Cl)ccc32)cn1
• InChI: InChI=1S/C26H24ClFN6/c1-3-34-14-16(12-30-34)23-24-20(19-9-6-17(27)10-21(19)31-24)11-26(2,33-23)25-29-13-22(32-25)15-4-7-18(28)8-5-15/h4-10,12-14,23,31,33H,3,11H2,1-2H3,(H,29,32)/t23?,26-/m1/s1
• InChIKey: IQESBISVBISOJO-ANWICMFUSA-N
• XLogP: 5.72
• TPSA: 74.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.97
LogP ≤ 5	5.72
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-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (3R)-7-chloro-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole (CID 25204076) is (3R)-7-chloro-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole.

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

The canonical SMILES for (3R)-7-chloro-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole is CCn1cc(C2N[C@@](C)(c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2cc(Cl)ccc32)cn1.

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

The InChIKey is IQESBISVBISOJO-ANWICMFUSA-N. The full InChI is InChI=1S/C26H24ClFN6/c1-3-34-14-16(12-30-34)23-24-20(19-9-6-17(27)10-21(19)31-24)11-26(2,33-23)25-29-13-22(32-25)15-4-7-18(28)8-5-15/h4-10,12-14,23,31,33H,3,11H2,1-2H3,(H,29,32)/t23?,26-/m1/s1.

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

(3R)-7-chloro-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 474.97 g/mol, XLogP of 5.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-chloro-1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 25204076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).