1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one

C23H22Cl2FN3O3 — CID 67310210

About 1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one

1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one (PubChem CID 67310210) has the molecular formula C23H22Cl2FN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is 1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one.

Molecular Properties

• Compound Name: 1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one
• PubChem CID: 67310210
• Molecular Formula: C23H22Cl2FN3O3
• Molecular Weight: 478.35 g/mol
• Exact Mass: 477.10
• IUPAC Name: 1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one
• SMILES: Cn1ccn(-c2ccc(F)c(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N3CCC(O)C3)c2)c1=O
• InChI: InChI=1S/C23H22Cl2FN3O3/c1-27-6-7-29(23(27)31)14-2-3-19(26)21(10-14)32-22-17-8-13(24)9-18(25)16(17)11-20(22)28-5-4-15(30)12-28/h2-3,6-10,15,20,22,30H,4-5,11-12H2,1H3/t15?,20-,22-/m0/s1
• InChIKey: TUCGFOCLYDBZFP-RALLNDFZSA-N
• XLogP: 3.73
• TPSA: 59.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.35
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one?

The IUPAC name of 1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one (CID 67310210) is 1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one.

What is the SMILES notation for 1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one?

The canonical SMILES for 1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(F)c(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N3CCC(O)C3)c2)c1=O.

What is the InChIKey of 1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one?

The InChIKey is TUCGFOCLYDBZFP-RALLNDFZSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O3/c1-27-6-7-29(23(27)31)14-2-3-19(26)21(10-14)32-22-17-8-13(24)9-18(25)16(17)11-20(22)28-5-4-15(30)12-28/h2-3,6-10,15,20,22,30H,4-5,11-12H2,1H3/t15?,20-,22-/m0/s1.

What are the key properties of 1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one?

1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one has a molecular weight of 478.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(1S,2S)-4,6-dichloro-2-(3-hydroxypyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-fluorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 67310210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).