[(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate

C17H16Cl3NO6 — CID 46877318

IUPAC[(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(n2c(Cl)c(C(C)=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H16Cl3NO6/c1-6(22)13-8-3-9(18)10(19)4-11(8)21(16(13)20)17-15(25)14(24)12(27-17)5-26-7(2)23/h3-4,12,14-15,17,24-25H,5H2,1-2H3/t12-,14-,15-,17?/m1/s1
InChIKeyPLUSJTHOGCKCFJ-UBEPTHPKSA-N
MW436.68 g/mol
LogP2.99
Rot. Bonds4

About [(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate

[(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate (PubChem CID 46877318) has the molecular formula C17H16Cl3NO6 and a molecular weight of 436.68 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
PubChem CID46877318
Molecular FormulaC17H16Cl3NO6
Molecular Weight436.68 g/mol
Exact Mass435.00
IUPAC Name[(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(n2c(Cl)c(C(C)=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H16Cl3NO6/c1-6(22)13-8-3-9(18)10(19)4-11(8)21(16(13)20)17-15(25)14(24)12(27-17)5-26-7(2)23/h3-4,12,14-15,17,24-25H,5H2,1-2H3/t12-,14-,15-,17?/m1/s1
InChIKeyPLUSJTHOGCKCFJ-UBEPTHPKSA-N
XLogP2.99
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.68
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate (CID 46877318) is [(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(n2c(Cl)c(C(C)=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The InChIKey is PLUSJTHOGCKCFJ-UBEPTHPKSA-N. The full InChI is InChI=1S/C17H16Cl3NO6/c1-6(22)13-8-3-9(18)10(19)4-11(8)21(16(13)20)17-15(25)14(24)12(27-17)5-26-7(2)23/h3-4,12,14-15,17,24-25H,5H2,1-2H3/t12-,14-,15-,17?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate?
[(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate has a molecular weight of 436.68 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 46877318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).