[4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate

C19H20N2O9 — CID 3103088

IUPAC[4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate
SMILESCC(=O)OC1COC(n2ccc3cc([N+](=O)[O-])ccc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H20N2O9/c1-10(22)28-16-9-27-19(18(30-12(3)24)17(16)29-11(2)23)20-7-6-13-8-14(21(25)26)4-5-15(13)20/h4-8,16-19H,9H2,1-3H3
InChIKeyVCVRZLCSAQZAAQ-UHFFFAOYSA-N
MW420.37 g/mol
LogP1.87
Rot. Bonds5

About [4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate

[4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate (PubChem CID 3103088) has the molecular formula C19H20N2O9 and a molecular weight of 420.37 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate
PubChem CID3103088
Molecular FormulaC19H20N2O9
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name[4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate
SMILESCC(=O)OC1COC(n2ccc3cc([N+](=O)[O-])ccc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H20N2O9/c1-10(22)28-16-9-27-19(18(30-12(3)24)17(16)29-11(2)23)20-7-6-13-8-14(21(25)26)4-5-15(13)20/h4-8,16-19H,9H2,1-3H3
InChIKeyVCVRZLCSAQZAAQ-UHFFFAOYSA-N
XLogP1.87
TPSA136.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate (CID 3103088) is [4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate is CC(=O)OC1COC(n2ccc3cc([N+](=O)[O-])ccc32)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate?
The InChIKey is VCVRZLCSAQZAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O9/c1-10(22)28-16-9-27-19(18(30-12(3)24)17(16)29-11(2)23)20-7-6-13-8-14(21(25)26)4-5-15(13)20/h4-8,16-19H,9H2,1-3H3.
What are the key properties of [4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate?
[4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate has a molecular weight of 420.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-(5-nitroindol-1-yl)oxan-3-yl] acetate is sourced from PubChem (CID 3103088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).