methyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate

C13H15NO3 — CID 667795

IUPACmethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCc2ccccc21
InChIInChI=1S/C13H15NO3/c1-17-13(16)7-6-12(15)14-9-8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3
InChIKeyAYMVNVWATJUROX-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.53
Rot. Bonds3

About methyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate

methyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate (PubChem CID 667795) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
PubChem CID667795
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCc2ccccc21
InChIInChI=1S/C13H15NO3/c1-17-13(16)7-6-12(15)14-9-8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3
InChIKeyAYMVNVWATJUROX-UHFFFAOYSA-N
XLogP1.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate (CID 667795) is methyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate is COC(=O)CCC(=O)N1CCc2ccccc21.
What is the InChIKey of methyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
The InChIKey is AYMVNVWATJUROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-17-13(16)7-6-12(15)14-9-8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3.
What are the key properties of methyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
methyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate has a molecular weight of 233.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate is sourced from PubChem (CID 667795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).