ethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate

C21H24FNO2 — CID 126705266

IUPACethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)[C@H](N(C)C)C[C@@H]2c1ccccc1C
InChIInChI=1S/C21H24FNO2/c1-5-25-21(24)18-10-15-16(14-9-7-6-8-13(14)2)12-20(23(3)4)17(15)11-19(18)22/h6-11,16,20H,5,12H2,1-4H3/t16-,20-/m1/s1
InChIKeyRXYMUCFBDKWMMQ-OXQOHEQNSA-N
MW341.43 g/mol
LogP4.45
Rot. Bonds4

About ethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate

ethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 126705266) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is ethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID126705266
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Nameethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)[C@H](N(C)C)C[C@@H]2c1ccccc1C
InChIInChI=1S/C21H24FNO2/c1-5-25-21(24)18-10-15-16(14-9-7-6-8-13(14)2)12-20(23(3)4)17(15)11-19(18)22/h6-11,16,20H,5,12H2,1-4H3/t16-,20-/m1/s1
InChIKeyRXYMUCFBDKWMMQ-OXQOHEQNSA-N
XLogP4.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of ethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate (CID 126705266) is ethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for ethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for ethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate is CCOC(=O)c1cc2c(cc1F)[C@H](N(C)C)C[C@@H]2c1ccccc1C.
What is the InChIKey of ethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is RXYMUCFBDKWMMQ-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-5-25-21(24)18-10-15-16(14-9-7-6-8-13(14)2)12-20(23(3)4)17(15)11-19(18)22/h6-11,16,20H,5,12H2,1-4H3/t16-,20-/m1/s1.
What are the key properties of ethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate?
ethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3R)-1-(dimethylamino)-6-fluoro-3-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 126705266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).