3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one

C25H26ClN3O — CID 56662945

IUPAC3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one
SMILESC[C@@H]1CC[C@H](C)N1C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21
InChIInChI=1S/C25H26ClN3O/c1-17-7-8-18(2)29(17)23(30)13-14-25(19-9-11-20(26)12-10-19)22-6-4-3-5-21(22)24-27-15-16-28(24)25/h3-6,9-12,15-18H,7-8,13-14H2,1-2H3/t17-,18+,25?
InChIKeyKAOVBRDISLYFNF-OXUKXLDXSA-N
MW419.96 g/mol
LogP5.49
Rot. Bonds4

About 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one

3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one (PubChem CID 56662945) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one
PubChem CID56662945
Molecular FormulaC25H26ClN3O
Molecular Weight419.96 g/mol
Exact Mass419.18
IUPAC Name3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one
SMILESC[C@@H]1CC[C@H](C)N1C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21
InChIInChI=1S/C25H26ClN3O/c1-17-7-8-18(2)29(17)23(30)13-14-25(19-9-11-20(26)12-10-19)22-6-4-3-5-21(22)24-27-15-16-28(24)25/h3-6,9-12,15-18H,7-8,13-14H2,1-2H3/t17-,18+,25?
InChIKeyKAOVBRDISLYFNF-OXUKXLDXSA-N
XLogP5.49
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one (CID 56662945) is 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one is C[C@@H]1CC[C@H](C)N1C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21.
What is the InChIKey of 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one?
The InChIKey is KAOVBRDISLYFNF-OXUKXLDXSA-N. The full InChI is InChI=1S/C25H26ClN3O/c1-17-7-8-18(2)29(17)23(30)13-14-25(19-9-11-20(26)12-10-19)22-6-4-3-5-21(22)24-27-15-16-28(24)25/h3-6,9-12,15-18H,7-8,13-14H2,1-2H3/t17-,18+,25?.
What are the key properties of 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one?
3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one has a molecular weight of 419.96 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 56662945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).