1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one

C25H23N3O4 — CID 1085585

IUPAC1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one
SMILESO=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H23N3O4/c29-23(15-28-20-6-2-4-18-3-1-5-19(24(18)20)25(28)30)27-11-9-26(10-12-27)14-17-7-8-21-22(13-17)32-16-31-21/h1-8,13H,9-12,14-16H2
InChIKeyFGJIYYNXDMRLCF-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.87
Rot. Bonds4

About 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one

1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one (PubChem CID 1085585) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one
PubChem CID1085585
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one
SMILESO=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H23N3O4/c29-23(15-28-20-6-2-4-18-3-1-5-19(24(18)20)25(28)30)27-11-9-26(10-12-27)14-17-7-8-21-22(13-17)32-16-31-21/h1-8,13H,9-12,14-16H2
InChIKeyFGJIYYNXDMRLCF-UHFFFAOYSA-N
XLogP2.87
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one (CID 1085585) is 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one is O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one?
The InChIKey is FGJIYYNXDMRLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c29-23(15-28-20-6-2-4-18-3-1-5-19(24(18)20)25(28)30)27-11-9-26(10-12-27)14-17-7-8-21-22(13-17)32-16-31-21/h1-8,13H,9-12,14-16H2.
What are the key properties of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one?
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one has a molecular weight of 429.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]benzo[cd]indol-2-one is sourced from PubChem (CID 1085585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).