3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one

C20H22N2O5 — CID 11962813

IUPAC3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one
SMILESCCCCCN1C(=O)C(CO)(c2cc3c(cc2O)OCO3)c2ncccc21
InChIInChI=1S/C20H22N2O5/c1-2-3-4-8-22-14-6-5-7-21-18(14)20(11-23,19(22)25)13-9-16-17(10-15(13)24)27-12-26-16/h5-7,9-10,23-24H,2-4,8,11-12H2,1H3
InChIKeyVTFDUQVCOBBJSB-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.33
Rot. Bonds6

About 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one

3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one (PubChem CID 11962813) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one
PubChem CID11962813
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one
SMILESCCCCCN1C(=O)C(CO)(c2cc3c(cc2O)OCO3)c2ncccc21
InChIInChI=1S/C20H22N2O5/c1-2-3-4-8-22-14-6-5-7-21-18(14)20(11-23,19(22)25)13-9-16-17(10-15(13)24)27-12-26-16/h5-7,9-10,23-24H,2-4,8,11-12H2,1H3
InChIKeyVTFDUQVCOBBJSB-UHFFFAOYSA-N
XLogP2.33
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one (CID 11962813) is 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one is CCCCCN1C(=O)C(CO)(c2cc3c(cc2O)OCO3)c2ncccc21.
What is the InChIKey of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one?
The InChIKey is VTFDUQVCOBBJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-3-4-8-22-14-6-5-7-21-18(14)20(11-23,19(22)25)13-9-16-17(10-15(13)24)27-12-26-16/h5-7,9-10,23-24H,2-4,8,11-12H2,1H3.
What are the key properties of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one?
3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one has a molecular weight of 370.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-pentylpyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 11962813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).