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

C23H23Cl2N3O3 — CID 67310278

IUPAC1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@H]3N3CC[C@@H](O)C3)cc2)c1=O
InChIInChI=1S/C23H23Cl2N3O3/c1-26-8-9-28(23(26)30)15-2-4-17(5-3-15)31-22-19-10-14(24)11-20(25)18(19)12-21(22)27-7-6-16(29)13-27/h2-5,8-11,16,21-22,29H,6-7,12-13H2,1H3/t16-,21-,22+/m1/s1
InChIKeyJKYXEPAWGWGXKO-HVETUWLQSA-N
MW460.36 g/mol
LogP3.59
Rot. Bonds4

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

1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one (PubChem CID 67310278) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is 1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one
PubChem CID67310278
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Name1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@H]3N3CC[C@@H](O)C3)cc2)c1=O
InChIInChI=1S/C23H23Cl2N3O3/c1-26-8-9-28(23(26)30)15-2-4-17(5-3-15)31-22-19-10-14(24)11-20(25)18(19)12-21(22)27-7-6-16(29)13-27/h2-5,8-11,16,21-22,29H,6-7,12-13H2,1H3/t16-,21-,22+/m1/s1
InChIKeyJKYXEPAWGWGXKO-HVETUWLQSA-N
XLogP3.59
TPSA59.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one (CID 67310278) is 1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@H]3N3CC[C@@H](O)C3)cc2)c1=O.
What is the InChIKey of 1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one?
The InChIKey is JKYXEPAWGWGXKO-HVETUWLQSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-26-8-9-28(23(26)30)15-2-4-17(5-3-15)31-22-19-10-14(24)11-20(25)18(19)12-21(22)27-7-6-16(29)13-27/h2-5,8-11,16,21-22,29H,6-7,12-13H2,1H3/t16-,21-,22+/m1/s1.
What are the key properties of 1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one?
1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one has a molecular weight of 460.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 67310278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).