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

C30H35ClN4O — CID 56676662

IUPAC3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
SMILESCC(C1CCN(C(=O)CCC2(c3ccc(Cl)cc3)c3ccccc3-c3nccn32)CC1)N1CCCC1
InChIInChI=1S/C30H35ClN4O/c1-22(33-17-4-5-18-33)23-13-19-34(20-14-23)28(36)12-15-30(24-8-10-25(31)11-9-24)27-7-3-2-6-26(27)29-32-16-21-35(29)30/h2-3,6-11,16,21-23H,4-5,12-15,17-20H2,1H3
InChIKeyDIVUWJFWEQMVAY-UHFFFAOYSA-N
MW503.09 g/mol
LogP5.81
Rot. Bonds6

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

3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one (PubChem CID 56676662) has the molecular formula C30H35ClN4O and a molecular weight of 503.09 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
PubChem CID56676662
Molecular FormulaC30H35ClN4O
Molecular Weight503.09 g/mol
Exact Mass502.25
IUPAC Name3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
SMILESCC(C1CCN(C(=O)CCC2(c3ccc(Cl)cc3)c3ccccc3-c3nccn32)CC1)N1CCCC1
InChIInChI=1S/C30H35ClN4O/c1-22(33-17-4-5-18-33)23-13-19-34(20-14-23)28(36)12-15-30(24-8-10-25(31)11-9-24)27-7-3-2-6-26(27)29-32-16-21-35(29)30/h2-3,6-11,16,21-23H,4-5,12-15,17-20H2,1H3
InChIKeyDIVUWJFWEQMVAY-UHFFFAOYSA-N
XLogP5.81
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.09
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one (CID 56676662) is 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one is CC(C1CCN(C(=O)CCC2(c3ccc(Cl)cc3)c3ccccc3-c3nccn32)CC1)N1CCCC1.
What is the InChIKey of 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The InChIKey is DIVUWJFWEQMVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O/c1-22(33-17-4-5-18-33)23-13-19-34(20-14-23)28(36)12-15-30(24-8-10-25(31)11-9-24)27-7-3-2-6-26(27)29-32-16-21-35(29)30/h2-3,6-11,16,21-23H,4-5,12-15,17-20H2,1H3.
What are the key properties of 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one has a molecular weight of 503.09 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56676662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).