2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid

C21H21NO10 — CID 40580804

IUPAC2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1n1cc(C(=O)C(=O)O)c2ccccc21
InChIInChI=1S/C21H21NO10/c1-10(23)30-16-9-29-20(19(32-12(3)25)18(16)31-11(2)24)22-8-14(17(26)21(27)28)13-6-4-5-7-15(13)22/h4-8,16,18-20H,9H2,1-3H3,(H,27,28)/t16-,18-,19-,20+/m1/s1
InChIKeyGKASZHXFBQGIKI-AFYVEPGGSA-N
MW447.40 g/mol
LogP1.23
Rot. Bonds6

About 2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid

2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid (PubChem CID 40580804) has the molecular formula C21H21NO10 and a molecular weight of 447.40 g/mol. Its IUPAC name is 2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid
PubChem CID40580804
Molecular FormulaC21H21NO10
Molecular Weight447.40 g/mol
Exact Mass447.12
IUPAC Name2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1n1cc(C(=O)C(=O)O)c2ccccc21
InChIInChI=1S/C21H21NO10/c1-10(23)30-16-9-29-20(19(32-12(3)25)18(16)31-11(2)24)22-8-14(17(26)21(27)28)13-6-4-5-7-15(13)22/h4-8,16,18-20H,9H2,1-3H3,(H,27,28)/t16-,18-,19-,20+/m1/s1
InChIKeyGKASZHXFBQGIKI-AFYVEPGGSA-N
XLogP1.23
TPSA147.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid with MolForge

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Related Compounds

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-formylindol-1-yl)oxan-3-yl] acetate
CID 50993297
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate
CID 50993611
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate
CID 23267754
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate
CID 50993150
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-chloro-3-(thiophen-2-ylmethyl)indol-1-yl]oxan-3-yl] acetate
CID 50992739
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
CID 102246922
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-1-yl]oxan-3-yl] acetate
CID 50992594
[(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate
CID 71086492
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 46930491
[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate
CID 53496773
[4,5-diacetyloxy-6-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]oxan-3-yl] acetate
CID 59360706

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid?
The IUPAC name of 2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid (CID 40580804) is 2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid?
The canonical SMILES for 2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1n1cc(C(=O)C(=O)O)c2ccccc21.
What is the InChIKey of 2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid?
The InChIKey is GKASZHXFBQGIKI-AFYVEPGGSA-N. The full InChI is InChI=1S/C21H21NO10/c1-10(23)30-16-9-29-20(19(32-12(3)25)18(16)31-11(2)24)22-8-14(17(26)21(27)28)13-6-4-5-7-15(13)22/h4-8,16,18-20H,9H2,1-3H3,(H,27,28)/t16-,18-,19-,20+/m1/s1.
What are the key properties of 2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid?
2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid has a molecular weight of 447.40 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid is sourced from PubChem (CID 40580804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).