5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one

C21H28N2O2 — CID 10359931

IUPAC5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(CC(=O)N3CCCC[C@H]3CN3CCCC3)ccc21
InChIInChI=1S/C21H28N2O2/c24-20-9-7-17-13-16(6-8-19(17)20)14-21(25)23-12-2-1-5-18(23)15-22-10-3-4-11-22/h6,8,13,18H,1-5,7,9-12,14-15H2/t18-/m0/s1
InChIKeyGHHSMNQHLKTOFC-SFHVURJKSA-N
MW340.47 g/mol
LogP2.83
Rot. Bonds4

About 5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one

5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one (PubChem CID 10359931) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one
PubChem CID10359931
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(CC(=O)N3CCCC[C@H]3CN3CCCC3)ccc21
InChIInChI=1S/C21H28N2O2/c24-20-9-7-17-13-16(6-8-19(17)20)14-21(25)23-12-2-1-5-18(23)15-22-10-3-4-11-22/h6,8,13,18H,1-5,7,9-12,14-15H2/t18-/m0/s1
InChIKeyGHHSMNQHLKTOFC-SFHVURJKSA-N
XLogP2.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one (CID 10359931) is 5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one is O=C1CCc2cc(CC(=O)N3CCCC[C@H]3CN3CCCC3)ccc21.
What is the InChIKey of 5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one?
The InChIKey is GHHSMNQHLKTOFC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-20-9-7-17-13-16(6-8-19(17)20)14-21(25)23-12-2-1-5-18(23)15-22-10-3-4-11-22/h6,8,13,18H,1-5,7,9-12,14-15H2/t18-/m0/s1.
What are the key properties of 5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one?
5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one has a molecular weight of 340.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 10359931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).