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

C14H17NO3 — CID 2140509

IUPACethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCc2ccccc21
InChIInChI=1S/C14H17NO3/c1-2-18-14(17)8-7-13(16)15-10-9-11-5-3-4-6-12(11)15/h3-6H,2,7-10H2,1H3
InChIKeyYTMPPLAKDQKOFM-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.92
Rot. Bonds4

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

ethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate (PubChem CID 2140509) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
PubChem CID2140509
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCc2ccccc21
InChIInChI=1S/C14H17NO3/c1-2-18-14(17)8-7-13(16)15-10-9-11-5-3-4-6-12(11)15/h3-6H,2,7-10H2,1H3
InChIKeyYTMPPLAKDQKOFM-UHFFFAOYSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate (CID 2140509) is ethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCc2ccccc21.
What is the InChIKey of ethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
The InChIKey is YTMPPLAKDQKOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-18-14(17)8-7-13(16)15-10-9-11-5-3-4-6-12(11)15/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
ethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate has a molecular weight of 247.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate is sourced from PubChem (CID 2140509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).