2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid

C22H23NO5 — CID 54586498

IUPAC2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid
SMILESCCCCCN1C(=O)C(CC(=O)O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C22H23NO5/c1-2-3-6-11-23-17-8-5-4-7-16(17)22(21(23)26,13-20(24)25)15-9-10-18-19(12-15)28-14-27-18/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3,(H,24,25)
InChIKeyZWYNIVUTOLSLTD-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.71
Rot. Bonds7

About 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid

2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid (PubChem CID 54586498) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid
PubChem CID54586498
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid
SMILESCCCCCN1C(=O)C(CC(=O)O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C22H23NO5/c1-2-3-6-11-23-17-8-5-4-7-16(17)22(21(23)26,13-20(24)25)15-9-10-18-19(12-15)28-14-27-18/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3,(H,24,25)
InChIKeyZWYNIVUTOLSLTD-UHFFFAOYSA-N
XLogP3.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid (CID 54586498) is 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid is CCCCCN1C(=O)C(CC(=O)O)(c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid?
The InChIKey is ZWYNIVUTOLSLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-2-3-6-11-23-17-8-5-4-7-16(17)22(21(23)26,13-20(24)25)15-9-10-18-19(12-15)28-14-27-18/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3,(H,24,25).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid?
2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid has a molecular weight of 381.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindol-3-yl]acetic acid is sourced from PubChem (CID 54586498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).