3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one

C20H20BrNO4 — CID 69108773

IUPAC3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one
SMILESCCCCCN1C(=O)C(Br)(c2cc3c(cc2O)OCO3)c2ccccc21
InChIInChI=1S/C20H20BrNO4/c1-2-3-6-9-22-15-8-5-4-7-13(15)20(21,19(22)24)14-10-17-18(11-16(14)23)26-12-25-17/h4-5,7-8,10-11,23H,2-3,6,9,12H2,1H3
InChIKeyZWPJVLRKGHMMMB-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.30
Rot. Bonds5

About 3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one

3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one (PubChem CID 69108773) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is 3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one.

Molecular Properties

Compound Name3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one
PubChem CID69108773
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one
SMILESCCCCCN1C(=O)C(Br)(c2cc3c(cc2O)OCO3)c2ccccc21
InChIInChI=1S/C20H20BrNO4/c1-2-3-6-9-22-15-8-5-4-7-13(15)20(21,19(22)24)14-10-17-18(11-16(14)23)26-12-25-17/h4-5,7-8,10-11,23H,2-3,6,9,12H2,1H3
InChIKeyZWPJVLRKGHMMMB-UHFFFAOYSA-N
XLogP4.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one?
The IUPAC name of 3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one (CID 69108773) is 3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one.
What is the SMILES notation for 3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one?
The canonical SMILES for 3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one is CCCCCN1C(=O)C(Br)(c2cc3c(cc2O)OCO3)c2ccccc21.
What is the InChIKey of 3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one?
The InChIKey is ZWPJVLRKGHMMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-2-3-6-9-22-15-8-5-4-7-13(15)20(21,19(22)24)14-10-17-18(11-16(14)23)26-12-25-17/h4-5,7-8,10-11,23H,2-3,6,9,12H2,1H3.
What are the key properties of 3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one?
3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one has a molecular weight of 418.29 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one is sourced from PubChem (CID 69108773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).