[(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate

C21H25NO8 — CID 23267847

IUPAC[(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N2CCc3cc(C(C)=O)ccc32)OC[C@@H]1OC(C)=O
InChIInChI=1S/C21H25NO8/c1-11(23)15-5-6-17-16(9-15)7-8-22(17)21-20(30-14(4)26)19(29-13(3)25)18(10-27-21)28-12(2)24/h5-6,9,18-21H,7-8,10H2,1-4H3/t18-,19-,20+,21+/m0/s1
InChIKeyBUBZLXHABLZWGR-UWHLTILDSA-N
MW419.43 g/mol
LogP1.40
Rot. Bonds5

About [(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate

[(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate (PubChem CID 23267847) has the molecular formula C21H25NO8 and a molecular weight of 419.43 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate
PubChem CID23267847
Molecular FormulaC21H25NO8
Molecular Weight419.43 g/mol
Exact Mass419.16
IUPAC Name[(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N2CCc3cc(C(C)=O)ccc32)OC[C@@H]1OC(C)=O
InChIInChI=1S/C21H25NO8/c1-11(23)15-5-6-17-16(9-15)7-8-22(17)21-20(30-14(4)26)19(29-13(3)25)18(10-27-21)28-12(2)24/h5-6,9,18-21H,7-8,10H2,1-4H3/t18-,19-,20+,21+/m0/s1
InChIKeyBUBZLXHABLZWGR-UWHLTILDSA-N
XLogP1.40
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate
CID 129439996
ethane;1-(1-methyl-2,3-dihydroindol-5-yl)ethanone
CID 91428758
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate
CID 50993150
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate
CID 23267754
1-(1-butyl-2,3-dihydroindol-5-yl)ethanone
CID 102662303
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-formylindol-1-yl)oxan-3-yl] acetate
CID 50993297
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
1-[1-(3,5-dimethoxybenzoyl)-2,3-dihydroindol-5-yl]ethanone
CID 110737350
1-[1-[4-(dimethylamino)benzoyl]-2,3-dihydroindol-5-yl]ethanone
CID 110746141
1-(1-pyrrolidin-3-yl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 84751024
(5-acetyl-2,3-dihydro-1H-inden-1-yl) acetate
CID 66584298
1-[1-(5-aminofuran-2-carbonyl)-2,3-dihydroindol-5-yl]ethanone
CID 82344236

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate (CID 23267847) is [(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N2CCc3cc(C(C)=O)ccc32)OC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate?
The InChIKey is BUBZLXHABLZWGR-UWHLTILDSA-N. The full InChI is InChI=1S/C21H25NO8/c1-11(23)15-5-6-17-16(9-15)7-8-22(17)21-20(30-14(4)26)19(29-13(3)25)18(10-27-21)28-12(2)24/h5-6,9,18-21H,7-8,10H2,1-4H3/t18-,19-,20+,21+/m0/s1.
What are the key properties of [(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate?
[(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate has a molecular weight of 419.43 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate is sourced from PubChem (CID 23267847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).