[3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate

C22H24N2O11 — CID 598039

IUPAC[3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2ccc3cc([N+](=O)[O-])ccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H24N2O11/c1-11(25)31-10-18-19(32-12(2)26)20(33-13(3)27)21(34-14(4)28)22(35-18)23-8-7-15-9-16(24(29)30)5-6-17(15)23/h5-9,18-22H,10H2,1-4H3
InChIKeyVPGNVOSCQZPKLK-UHFFFAOYSA-N
MW492.44 g/mol
LogP1.81
Rot. Bonds7

About [3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate (PubChem CID 598039) has the molecular formula C22H24N2O11 and a molecular weight of 492.44 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate
PubChem CID598039
Molecular FormulaC22H24N2O11
Molecular Weight492.44 g/mol
Exact Mass492.14
IUPAC Name[3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2ccc3cc([N+](=O)[O-])ccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H24N2O11/c1-11(25)31-10-18-19(32-12(2)26)20(33-13(3)27)21(34-14(4)28)22(35-18)23-8-7-15-9-16(24(29)30)5-6-17(15)23/h5-9,18-22H,10H2,1-4H3
InChIKeyVPGNVOSCQZPKLK-UHFFFAOYSA-N
XLogP1.81
TPSA162.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 [3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate (CID 598039) is [3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(n2ccc3cc([N+](=O)[O-])ccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate?
The InChIKey is VPGNVOSCQZPKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O11/c1-11(25)31-10-18-19(32-12(2)26)20(33-13(3)27)21(34-14(4)28)22(35-18)23-8-7-15-9-16(24(29)30)5-6-17(15)23/h5-9,18-22H,10H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 492.44 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 598039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).