[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C26H21NO4 — CID 7503402

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C26H21NO4/c1-16(24(28)20-11-10-17-8-5-9-19(17)14-20)30-26(29)21-12-13-23-22(15-21)25(31-27-23)18-6-3-2-4-7-18/h2-4,6-7,10-16H,5,8-9H2,1H3/t16-/m0/s1
InChIKeyNWIRZVWFVCDBCK-INIZCTEOSA-N
MW411.46 g/mol
LogP5.41
Rot. Bonds5

About [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 7503402) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID7503402
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C26H21NO4/c1-16(24(28)20-11-10-17-8-5-9-19(17)14-20)30-26(29)21-12-13-23-22(15-21)25(31-27-23)18-6-3-2-4-7-18/h2-4,6-7,10-16H,5,8-9H2,1H3/t16-/m0/s1
InChIKeyNWIRZVWFVCDBCK-INIZCTEOSA-N
XLogP5.41
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8537044
[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503366
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536863
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839828
[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8537006
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737773
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536971
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7190302
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536979
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 24531055
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666637

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 7503402) is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate is C[C@H](OC(=O)c1ccc2noc(-c3ccccc3)c2c1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is NWIRZVWFVCDBCK-INIZCTEOSA-N. The full InChI is InChI=1S/C26H21NO4/c1-16(24(28)20-11-10-17-8-5-9-19(17)14-20)30-26(29)21-12-13-23-22(15-21)25(31-27-23)18-6-3-2-4-7-18/h2-4,6-7,10-16H,5,8-9H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 7503402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).