3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol

C16H12N2O3 — CID 2256152

IUPAC3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol
SMILESOc1[nH]c2ccccc2c1/C=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N2O3/c19-16-12(11-3-1-2-4-13(11)18-16)8-17-10-5-6-14-15(7-10)21-9-20-14/h1-8,18-19H,9H2/b17-8+
InChIKeyNGXUWAROBJWYLJ-CAOOACKPSA-N
MW280.28 g/mol
LogP3.35
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol

3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol (PubChem CID 2256152) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol
PubChem CID2256152
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol
SMILESOc1[nH]c2ccccc2c1/C=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N2O3/c19-16-12(11-3-1-2-4-13(11)18-16)8-17-10-5-6-14-15(7-10)21-9-20-14/h1-8,18-19H,9H2/b17-8+
InChIKeyNGXUWAROBJWYLJ-CAOOACKPSA-N
XLogP3.35
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol?
The IUPAC name of 3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol (CID 2256152) is 3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol?
The canonical SMILES for 3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol is Oc1[nH]c2ccccc2c1/C=N/c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol?
The InChIKey is NGXUWAROBJWYLJ-CAOOACKPSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-16-12(11-3-1-2-4-13(11)18-16)8-17-10-5-6-14-15(7-10)21-9-20-14/h1-8,18-19H,9H2/b17-8+.
What are the key properties of 3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol?
3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol has a molecular weight of 280.28 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yliminomethyl)-1H-indol-2-ol is sourced from PubChem (CID 2256152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).