1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol

C25H26Cl2FN3O2 — CID 67310984

About 1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol

1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (PubChem CID 67310984) has the molecular formula C25H26Cl2FN3O2 and a molecular weight of 490.41 g/mol. Its IUPAC name is 1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
• PubChem CID: 67310984
• Molecular Formula: C25H26Cl2FN3O2
• Molecular Weight: 490.41 g/mol
• Exact Mass: 489.14
• IUPAC Name: 1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
• SMILES: CCc1nc(C)cn1-c1ccc(F)c(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC(O)C2)c1
• InChI: InChI=1S/C25H26Cl2FN3O2/c1-3-24-29-14(2)12-31(24)16-4-5-21(28)23(10-16)33-25-19-8-15(26)9-20(27)18(19)11-22(25)30-7-6-17(32)13-30/h4-5,8-10,12,17,22,25,32H,3,6-7,11,13H2,1-2H3/t17?,22-,25-/m0/s1
• InChIKey: ATPZSPFHMNTSMJ-VQSCLPEUSA-N
• XLogP: 5.30
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?

The IUPAC name of 1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (CID 67310984) is 1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?

The canonical SMILES for 1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is CCc1nc(C)cn1-c1ccc(F)c(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC(O)C2)c1.

What is the InChIKey of 1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?

The InChIKey is ATPZSPFHMNTSMJ-VQSCLPEUSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O2/c1-3-24-29-14(2)12-31(24)16-4-5-21(28)23(10-16)33-25-19-8-15(26)9-20(27)18(19)11-22(25)30-7-6-17(32)13-30/h4-5,8-10,12,17,22,25,32H,3,6-7,11,13H2,1-2H3/t17?,22-,25-/m0/s1.

What are the key properties of 1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?

1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol has a molecular weight of 490.41 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 67310984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).