[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C19H17NO5 — CID 4533666

IUPAC[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC1Cc2ccccc2N1C(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO5/c1-12-8-13-4-2-3-5-15(13)20(12)18(21)10-23-19(22)14-6-7-16-17(9-14)25-11-24-16/h2-7,9,12H,8,10-11H2,1H3
InChIKeyGGGREIRRKVGFAW-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.55
Rot. Bonds3

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 4533666) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID4533666
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC1Cc2ccccc2N1C(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO5/c1-12-8-13-4-2-3-5-15(13)20(12)18(21)10-23-19(22)14-6-7-16-17(9-14)25-11-24-16/h2-7,9,12H,8,10-11H2,1H3
InChIKeyGGGREIRRKVGFAW-UHFFFAOYSA-N
XLogP2.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 4533666) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is GGGREIRRKVGFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-12-8-13-4-2-3-5-15(13)20(12)18(21)10-23-19(22)14-6-7-16-17(9-14)25-11-24-16/h2-7,9,12H,8,10-11H2,1H3.
What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 4533666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).