[(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C29H27NO5 — CID 54757670

IUPAC[(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](c3cc4ccccc4[nH]3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H27NO5/c1-18-7-11-20(12-8-18)28(31)33-17-27-26(35-29(32)21-13-9-19(2)10-14-21)16-25(34-27)24-15-22-5-3-4-6-23(22)30-24/h3-15,25-27,30H,16-17H2,1-2H3/t25-,26+,27-/m1/s1
InChIKeyUJVGHNXCLFLUQZ-KWXIBIRDSA-N
MW469.54 g/mol
LogP5.70
Rot. Bonds6

About [(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 54757670) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID54757670
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name[(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](c3cc4ccccc4[nH]3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H27NO5/c1-18-7-11-20(12-8-18)28(31)33-17-27-26(35-29(32)21-13-9-19(2)10-14-21)16-25(34-27)24-15-22-5-3-4-6-23(22)30-24/h3-15,25-27,30H,16-17H2,1-2H3/t25-,26+,27-/m1/s1
InChIKeyUJVGHNXCLFLUQZ-KWXIBIRDSA-N
XLogP5.70
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 54757671
[(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11340396
[(2R,3S,5R)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11247871
[(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11431092
[(2R,3S,5R)-5-(3-bromophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11720386
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234
[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142409120
[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 24879798
[(2R,3S,5R)-5-carbamothioyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 13009532
[(2R,3S,5R)-5-[4-(2-azidoethyl)phenyl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10553422
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 71528018

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 54757670) is [(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](c3cc4ccccc4[nH]3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is UJVGHNXCLFLUQZ-KWXIBIRDSA-N. The full InChI is InChI=1S/C29H27NO5/c1-18-7-11-20(12-8-18)28(31)33-17-27-26(35-29(32)21-13-9-19(2)10-14-21)16-25(34-27)24-15-22-5-3-4-6-23(22)30-24/h3-15,25-27,30H,16-17H2,1-2H3/t25-,26+,27-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 469.54 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 54757670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).