[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate

C33H33N5O10 — CID 127045773

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(Cn3cc(/C=C/C(=O)c4cccnc4)c4ccccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H33N5O10/c1-19(39)44-18-29-30(45-20(2)40)31(46-21(3)41)32(47-22(4)42)33(48-29)38-17-25(35-36-38)16-37-15-24(26-9-5-6-10-27(26)37)11-12-28(43)23-8-7-13-34-14-23/h5-15,17,29-33H,16,18H2,1-4H3/b12-11+/t29-,30-,31+,32-,33-/m1/s1
InChIKeyKHKQDJJQXIVNGL-LOCPBOMWSA-N
MW659.65 g/mol
LogP2.83
Rot. Bonds11

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 127045773) has the molecular formula C33H33N5O10 and a molecular weight of 659.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID127045773
Molecular FormulaC33H33N5O10
Molecular Weight659.65 g/mol
Exact Mass659.22
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(Cn3cc(/C=C/C(=O)c4cccnc4)c4ccccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H33N5O10/c1-19(39)44-18-29-30(45-20(2)40)31(46-21(3)41)32(47-22(4)42)33(48-29)38-17-25(35-36-38)16-37-15-24(26-9-5-6-10-27(26)37)11-12-28(43)23-8-7-13-34-14-23/h5-15,17,29-33H,16,18H2,1-4H3/b12-11+/t29-,30-,31+,32-,33-/m1/s1
InChIKeyKHKQDJJQXIVNGL-LOCPBOMWSA-N
XLogP2.83
TPSA180.03 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.65
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(iodomethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 90669018
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 127047883
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 102102102
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate
CID 71623852
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-[[3-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-2,2-bis[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]oxolan-2-yl]methyl acetate
CID 155525034
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate
CID 175676775
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 127045885
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-bromophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 177437028
tert-butyl 2-[(2-chloroacetyl)-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]acetate
CID 72702274
ethyl 5-(2-hydroxyphenyl)-2,7-dimethyl-4-oxo-3-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
CID 155513794
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 102170171

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate (CID 127045773) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(Cn3cc(/C=C/C(=O)c4cccnc4)c4ccccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is KHKQDJJQXIVNGL-LOCPBOMWSA-N. The full InChI is InChI=1S/C33H33N5O10/c1-19(39)44-18-29-30(45-20(2)40)31(46-21(3)41)32(47-22(4)42)33(48-29)38-17-25(35-36-38)16-37-15-24(26-9-5-6-10-27(26)37)11-12-28(43)23-8-7-13-34-14-23/h5-15,17,29-33H,16,18H2,1-4H3/b12-11+/t29-,30-,31+,32-,33-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 659.65 g/mol, XLogP of 2.83, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[3-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 127045773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).