[(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C29H26ClNO5 — CID 54757671

IUPAC[(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](c3cc4ccc(Cl)cc4[nH]3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H26ClNO5/c1-17-3-7-19(8-4-17)28(32)34-16-27-26(36-29(33)20-9-5-18(2)6-10-20)15-25(35-27)24-13-21-11-12-22(30)14-23(21)31-24/h3-14,25-27,31H,15-16H2,1-2H3/t25-,26+,27-/m1/s1
InChIKeyIKXYWPCFPPEAGK-KWXIBIRDSA-N
MW503.98 g/mol
LogP6.35
Rot. Bonds6

About [(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 54757671) has the molecular formula C29H26ClNO5 and a molecular weight of 503.98 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID54757671
Molecular FormulaC29H26ClNO5
Molecular Weight503.98 g/mol
Exact Mass503.15
IUPAC Name[(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](c3cc4ccc(Cl)cc4[nH]3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H26ClNO5/c1-17-3-7-19(8-4-17)28(32)34-16-27-26(36-29(33)20-9-5-18(2)6-10-20)15-25(35-27)24-13-21-11-12-22(30)14-23(21)31-24/h3-14,25-27,31H,15-16H2,1-2H3/t25-,26+,27-/m1/s1
InChIKeyIKXYWPCFPPEAGK-KWXIBIRDSA-N
XLogP6.35
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.98
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 54757670
[(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)-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
[(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-(3-bromophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11720386
[(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
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 54757671) is [(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](c3cc4ccc(Cl)cc4[nH]3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is IKXYWPCFPPEAGK-KWXIBIRDSA-N. The full InChI is InChI=1S/C29H26ClNO5/c1-17-3-7-19(8-4-17)28(32)34-16-27-26(36-29(33)20-9-5-18(2)6-10-20)15-25(35-27)24-13-21-11-12-22(30)14-23(21)31-24/h3-14,25-27,31H,15-16H2,1-2H3/t25-,26+,27-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 503.98 g/mol, XLogP of 6.35, 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-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 54757671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).