methyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate

C22H23NO5 — CID 54580639

IUPACmethyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate
SMILESCCCCCN1C(=O)C(C(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C22H23NO5/c1-3-4-7-12-23-17-9-6-5-8-16(17)22(20(23)24,21(25)26-2)15-10-11-18-19(13-15)28-14-27-18/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3
InChIKeyKJRILIYIVHUYLK-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.41
Rot. Bonds6

About methyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate

methyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate (PubChem CID 54580639) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate
PubChem CID54580639
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namemethyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate
SMILESCCCCCN1C(=O)C(C(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C22H23NO5/c1-3-4-7-12-23-17-9-6-5-8-16(17)22(20(23)24,21(25)26-2)15-10-11-18-19(13-15)28-14-27-18/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3
InChIKeyKJRILIYIVHUYLK-UHFFFAOYSA-N
XLogP3.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate (CID 54580639) is methyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate is CCCCCN1C(=O)C(C(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate?
The InChIKey is KJRILIYIVHUYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-4-7-12-23-17-9-6-5-8-16(17)22(20(23)24,21(25)26-2)15-10-11-18-19(13-15)28-14-27-18/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate?
methyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-yl)-2-oxo-1-pentylindole-3-carboxylate is sourced from PubChem (CID 54580639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).