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

C26H28ClN3O — CID 56676661

IUPAC3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21
InChIInChI=1S/C26H28ClN3O/c1-2-21-7-5-6-17-29(21)24(31)14-15-26(19-10-12-20(27)13-11-19)23-9-4-3-8-22(23)25-28-16-18-30(25)26/h3-4,8-13,16,18,21H,2,5-7,14-15,17H2,1H3
InChIKeyILJUSKJAQXDWAU-UHFFFAOYSA-N
MW433.98 g/mol
LogP5.88
Rot. Bonds5

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

3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one (PubChem CID 56676661) has the molecular formula C26H28ClN3O and a molecular weight of 433.98 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one
PubChem CID56676661
Molecular FormulaC26H28ClN3O
Molecular Weight433.98 g/mol
Exact Mass433.19
IUPAC Name3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21
InChIInChI=1S/C26H28ClN3O/c1-2-21-7-5-6-17-29(21)24(31)14-15-26(19-10-12-20(27)13-11-19)23-9-4-3-8-22(23)25-28-16-18-30(25)26/h3-4,8-13,16,18,21H,2,5-7,14-15,17H2,1H3
InChIKeyILJUSKJAQXDWAU-UHFFFAOYSA-N
XLogP5.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.88
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-(2-ethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one (CID 56676661) is 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one is CCC1CCCCN1C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21.
What is the InChIKey of 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The InChIKey is ILJUSKJAQXDWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O/c1-2-21-7-5-6-17-29(21)24(31)14-15-26(19-10-12-20(27)13-11-19)23-9-4-3-8-22(23)25-28-16-18-30(25)26/h3-4,8-13,16,18,21H,2,5-7,14-15,17H2,1H3.
What are the key properties of 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one has a molecular weight of 433.98 g/mol, XLogP of 5.88, 5 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-(2-ethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 56676661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).