ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate

C20H22ClNO3 — CID 59300493

IUPACethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCc2cc(OCCc3cccc(Cl)n3)ccc21
InChIInChI=1S/C20H22ClNO3/c1-2-24-20(23)13-15-7-6-14-12-17(8-9-18(14)15)25-11-10-16-4-3-5-19(21)22-16/h3-5,8-9,12,15H,2,6-7,10-11,13H2,1H3/t15-/m0/s1
InChIKeySSRYOJPFPHXAEM-HNNXBMFYSA-N
MW359.85 g/mol
LogP4.34
Rot. Bonds7

About ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate

ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 59300493) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID59300493
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Nameethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCc2cc(OCCc3cccc(Cl)n3)ccc21
InChIInChI=1S/C20H22ClNO3/c1-2-24-20(23)13-15-7-6-14-12-17(8-9-18(14)15)25-11-10-16-4-3-5-19(21)22-16/h3-5,8-9,12,15H,2,6-7,10-11,13H2,1H3/t15-/m0/s1
InChIKeySSRYOJPFPHXAEM-HNNXBMFYSA-N
XLogP4.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate (CID 59300493) is ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)C[C@@H]1CCc2cc(OCCc3cccc(Cl)n3)ccc21.
What is the InChIKey of ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is SSRYOJPFPHXAEM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-2-24-20(23)13-15-7-6-14-12-17(8-9-18(14)15)25-11-10-16-4-3-5-19(21)22-16/h3-5,8-9,12,15H,2,6-7,10-11,13H2,1H3/t15-/m0/s1.
What are the key properties of ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 359.85 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 59300493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).