(4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate

C19H21NO7 — CID 655462

IUPAC(4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate
SMILESCC(=O)OC1COC(n2ccc3ccccc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H21NO7/c1-11(21)25-16-10-24-19(18(27-13(3)23)17(16)26-12(2)22)20-9-8-14-6-4-5-7-15(14)20/h4-9,16-19H,10H2,1-3H3
InChIKeyWUXBRHMRVLRHAA-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.97
Rot. Bonds4

About (4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate

(4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate (PubChem CID 655462) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is (4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate.

Molecular Properties

Compound Name(4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate
PubChem CID655462
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name(4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate
SMILESCC(=O)OC1COC(n2ccc3ccccc32)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H21NO7/c1-11(21)25-16-10-24-19(18(27-13(3)23)17(16)26-12(2)22)20-9-8-14-6-4-5-7-15(14)20/h4-9,16-19H,10H2,1-3H3
InChIKeyWUXBRHMRVLRHAA-UHFFFAOYSA-N
XLogP1.97
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate?
The IUPAC name of (4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate (CID 655462) is (4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate.
What is the SMILES notation for (4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate?
The canonical SMILES for (4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate is CC(=O)OC1COC(n2ccc3ccccc32)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate?
The InChIKey is WUXBRHMRVLRHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-11(21)25-16-10-24-19(18(27-13(3)23)17(16)26-12(2)22)20-9-8-14-6-4-5-7-15(14)20/h4-9,16-19H,10H2,1-3H3.
What are the key properties of (4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate?
(4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate has a molecular weight of 375.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-6-indol-1-yloxan-3-yl) acetate is sourced from PubChem (CID 655462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).