ethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate

C20H23Cl2N3O3 — CID 59300519

IUPACethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCc2cc(OCCCNc3nc(Cl)ncc3Cl)ccc21
InChIInChI=1S/C20H23Cl2N3O3/c1-2-27-18(26)11-14-5-4-13-10-15(6-7-16(13)14)28-9-3-8-23-19-17(21)12-24-20(22)25-19/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,23,24,25)/t14-/m0/s1
InChIKeyOXGLVQRCFHYADC-AWEZNQCLSA-N
MW424.33 g/mol
LogP4.65
Rot. Bonds9

About ethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate

ethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 59300519) has the molecular formula C20H23Cl2N3O3 and a molecular weight of 424.33 g/mol. Its IUPAC name is ethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID59300519
Molecular FormulaC20H23Cl2N3O3
Molecular Weight424.33 g/mol
Exact Mass423.11
IUPAC Nameethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCc2cc(OCCCNc3nc(Cl)ncc3Cl)ccc21
InChIInChI=1S/C20H23Cl2N3O3/c1-2-27-18(26)11-14-5-4-13-10-15(6-7-16(13)14)28-9-3-8-23-19-17(21)12-24-20(22)25-19/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,23,24,25)/t14-/m0/s1
InChIKeyOXGLVQRCFHYADC-AWEZNQCLSA-N
XLogP4.65
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate (CID 59300519) is ethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)C[C@@H]1CCc2cc(OCCCNc3nc(Cl)ncc3Cl)ccc21.
What is the InChIKey of ethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is OXGLVQRCFHYADC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3/c1-2-27-18(26)11-14-5-4-13-10-15(6-7-16(13)14)28-9-3-8-23-19-17(21)12-24-20(22)25-19/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of ethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
ethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 424.33 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-5-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 59300519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).