[(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate

C22H24ClNO9 — CID 141147464

IUPAC[(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(n2c(Cl)cc3ccccc32)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C22H24ClNO9/c1-11(25)29-10-17-19(30-12(2)26)20(31-13(3)27)21(32-14(4)28)22(33-17)24-16-8-6-5-7-15(16)9-18(24)23/h5-9,17,19-22H,10H2,1-4H3/t17-,19-,20+,21-,22?/m1/s1/i1D,2D,3D,4D
InChIKeyXQMYFMSWISKZKH-PIVJMVOPSA-N
MW485.91 g/mol
LogP2.55
Rot. Bonds10

About [(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (PubChem CID 141147464) has the molecular formula C22H24ClNO9 and a molecular weight of 485.91 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
PubChem CID141147464
Molecular FormulaC22H24ClNO9
Molecular Weight485.91 g/mol
Exact Mass485.14
IUPAC Name[(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(n2c(Cl)cc3ccccc32)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C22H24ClNO9/c1-11(25)29-10-17-19(30-12(2)26)20(31-13(3)27)21(32-14(4)28)22(33-17)24-16-8-6-5-7-15(16)9-18(24)23/h5-9,17,19-22H,10H2,1-4H3/t17-,19-,20+,21-,22?/m1/s1/i1D,2D,3D,4D
InChIKeyXQMYFMSWISKZKH-PIVJMVOPSA-N
XLogP2.55
TPSA119.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate
CID 141233903
[(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141147468
[(2R,3R,4S,5R)-6-[4-chloro-3-[(4-chlorophenyl)methyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141233892
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
CID 86633130
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 10646980
[(2R,3R,4R)-5-(5-amino-2H-1,3-thiazol-3-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141109333
[(2S,4S,5R)-3,4-diacetyloxy-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 90838725
[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453679
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate
CID 132507378
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate
CID 87408313
[(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141233902
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (CID 141147464) is [(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(n2c(Cl)cc3ccccc32)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is XQMYFMSWISKZKH-PIVJMVOPSA-N. The full InChI is InChI=1S/C22H24ClNO9/c1-11(25)29-10-17-19(30-12(2)26)20(31-13(3)27)21(32-14(4)28)22(33-17)24-16-8-6-5-7-15(16)9-18(24)23/h5-9,17,19-22H,10H2,1-4H3/t17-,19-,20+,21-,22?/m1/s1/i1D,2D,3D,4D.
What are the key properties of [(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
[(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 485.91 g/mol, XLogP of 2.55, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 141147464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).