6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one

C28H25N3O4S2 — CID 163737884

IUPAC6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one
SMILESO=C(Cc1ccc2c3c(cccc13)C(=O)N2Cc1ccncc1)C1CCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C28H25N3O4S2/c32-25(23-7-1-2-15-31(23)37(34,35)26-8-4-16-36-26)17-20-9-10-24-27-21(20)5-3-6-22(27)28(33)30(24)18-19-11-13-29-14-12-19/h3-6,8-14,16,23H,1-2,7,15,17-18H2
InChIKeyLFFHQCUAVAJXDV-UHFFFAOYSA-N
MW531.66 g/mol
LogP4.81
Rot. Bonds7

About 6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one

6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one (PubChem CID 163737884) has the molecular formula C28H25N3O4S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one
PubChem CID163737884
Molecular FormulaC28H25N3O4S2
Molecular Weight531.66 g/mol
Exact Mass531.13
IUPAC Name6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one
SMILESO=C(Cc1ccc2c3c(cccc13)C(=O)N2Cc1ccncc1)C1CCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C28H25N3O4S2/c32-25(23-7-1-2-15-31(23)37(34,35)26-8-4-16-36-26)17-20-9-10-24-27-21(20)5-3-6-22(27)28(33)30(24)18-19-11-13-29-14-12-19/h3-6,8-14,16,23H,1-2,7,15,17-18H2
InChIKeyLFFHQCUAVAJXDV-UHFFFAOYSA-N
XLogP4.81
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one?
The IUPAC name of 6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one (CID 163737884) is 6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one.
What is the SMILES notation for 6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one?
The canonical SMILES for 6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one is O=C(Cc1ccc2c3c(cccc13)C(=O)N2Cc1ccncc1)C1CCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of 6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one?
The InChIKey is LFFHQCUAVAJXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S2/c32-25(23-7-1-2-15-31(23)37(34,35)26-8-4-16-36-26)17-20-9-10-24-27-21(20)5-3-6-22(27)28(33)30(24)18-19-11-13-29-14-12-19/h3-6,8-14,16,23H,1-2,7,15,17-18H2.
What are the key properties of 6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one?
6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one has a molecular weight of 531.66 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-oxo-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)benzo[cd]indol-2-one is sourced from PubChem (CID 163737884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).