ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate

C13H15NO3 — CID 174459150

IUPACethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)CC1Cc2ccccc2N1
InChIInChI=1S/C13H15NO3/c1-2-17-13(16)12(15)8-10-7-9-5-3-4-6-11(9)14-10/h3-6,10,14H,2,7-8H2,1H3
InChIKeyKMZKKLGCQSLXHZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.55
Rot. Bonds4

About ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate

ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate (PubChem CID 174459150) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate
PubChem CID174459150
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)CC1Cc2ccccc2N1
InChIInChI=1S/C13H15NO3/c1-2-17-13(16)12(15)8-10-7-9-5-3-4-6-11(9)14-10/h3-6,10,14H,2,7-8H2,1H3
InChIKeyKMZKKLGCQSLXHZ-UHFFFAOYSA-N
XLogP1.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

CID 159251036
CID 159251036
ethyl 2,3-dihydro-1H-indole-2-carboxylate;tetrachlorostannane;hydrochloride
CID 70480202
[(2S)-2,3-dihydro-1H-indol-2-yl]methanamine
CID 82667971
ethyl 2-[cyclopropyl(2,3-dihydro-1H-indole-2-carbonyl)amino]acetate
CID 76894982
tert-butyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamate
CID 131227813
1-[(2S)-2,3-dihydro-1H-indol-2-yl]propan-1-one
CID 67580634
ethyl 3-(1,3-dihydroisoindol-2-yl)-2-oxopropanoate
CID 58736945
ethyl 2-[2,3-dihydro-1H-indole-2-carbonyl(propan-2-yl)amino]acetate
CID 76894068
octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate
CID 61301717
ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 166139196
(2S)-2-(iodomethyl)-2,3-dihydro-1H-indole
CID 26338665
ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 91170420

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate (CID 174459150) is ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate is CCOC(=O)C(=O)CC1Cc2ccccc2N1.
What is the InChIKey of ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate?
The InChIKey is KMZKKLGCQSLXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-17-13(16)12(15)8-10-7-9-5-3-4-6-11(9)14-10/h3-6,10,14H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate?
ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate has a molecular weight of 233.27 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dihydro-1H-indol-2-yl)-2-oxopropanoate is sourced from PubChem (CID 174459150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).