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

C27H26ClFN6 — CID 25204147

About (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-propan-2-ylpyrazol-4-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-propan-2-ylpyrazol-4-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 25204147) has the molecular formula C27H26ClFN6 and a molecular weight of 489.00 g/mol. Its IUPAC name is (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-propan-2-ylpyrazol-4-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-propan-2-ylpyrazol-4-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 25204147
• Molecular Formula: C27H26ClFN6
• Molecular Weight: 489.00 g/mol
• Exact Mass: 488.19
• IUPAC Name: (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-propan-2-ylpyrazol-4-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC(C)n1cc(C2N[C@@](C)(c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2cc(Cl)ccc32)cn1
• InChI: InChI=1S/C27H26ClFN6/c1-15(2)35-14-17(12-31-35)24-25-21(20-9-6-18(28)10-22(20)32-25)11-27(3,34-24)26-30-13-23(33-26)16-4-7-19(29)8-5-16/h4-10,12-15,24,32,34H,11H2,1-3H3,(H,30,33)/t24?,27-/m1/s1
• InChIKey: VRHKZYUZTVQZCZ-LFHRXCRSSA-N
• XLogP: 6.28
• TPSA: 74.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.00
LogP ≤ 5	6.28
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-propan-2-ylpyrazol-4-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-propan-2-ylpyrazol-4-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole (CID 25204147) is (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-propan-2-ylpyrazol-4-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-propan-2-ylpyrazol-4-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-propan-2-ylpyrazol-4-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole is CC(C)n1cc(C2N[C@@](C)(c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2cc(Cl)ccc32)cn1.

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

The InChIKey is VRHKZYUZTVQZCZ-LFHRXCRSSA-N. The full InChI is InChI=1S/C27H26ClFN6/c1-15(2)35-14-17(12-31-35)24-25-21(20-9-6-18(28)10-22(20)32-25)11-27(3,34-24)26-30-13-23(33-26)16-4-7-19(29)8-5-16/h4-10,12-15,24,32,34H,11H2,1-3H3,(H,30,33)/t24?,27-/m1/s1.

What are the key properties of (3R)-7-chloro-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-3-methyl-1-(1-propan-2-ylpyrazol-4-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-propan-2-ylpyrazol-4-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 489.00 g/mol, XLogP of 6.28, 4 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-propan-2-ylpyrazol-4-yl)-1,2,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 25204147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).