ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate

C17H21NO5 — CID 10781881

IUPACethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C[C@@H]1c2ccccc2N(C(C)=O)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H21NO5/c1-4-22-15(20)10-13-12-8-6-7-9-14(12)18(11(3)19)16(13)17(21)23-5-2/h6-9,13,16H,4-5,10H2,1-3H3/t13-,16+/m1/s1
InChIKeyPOALEWSEKVVZFP-CJNGLKHVSA-N
MW319.36 g/mol
LogP2.02
Rot. Bonds5

About ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate

ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate (PubChem CID 10781881) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
PubChem CID10781881
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C[C@@H]1c2ccccc2N(C(C)=O)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H21NO5/c1-4-22-15(20)10-13-12-8-6-7-9-14(12)18(11(3)19)16(13)17(21)23-5-2/h6-9,13,16H,4-5,10H2,1-3H3/t13-,16+/m1/s1
InChIKeyPOALEWSEKVVZFP-CJNGLKHVSA-N
XLogP2.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid
CID 101015135
ethyl 2-[(2R,3R)-1-acetyl-2-(benzylcarbamoyl)-4-oxoazetidin-3-yl]acetate
CID 67698283
methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate
CID 95562403
ethyl 2-(2-hydroxy-1-methyl-3H-indazol-3-yl)acetate
CID 175038908
ethyl 2-(4-hydroxy-2-oxo-1-propyl-3,4-dihydroquinolin-3-yl)acetate
CID 91505514
diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate
CID 134938806
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
methyl (2R,3R)-1-acetyl-3-(3-ethoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate
CID 67699176
ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate
CID 138973688
tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate
CID 132600492
ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate (CID 10781881) is ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate is CCOC(=O)C[C@@H]1c2ccccc2N(C(C)=O)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate?
The InChIKey is POALEWSEKVVZFP-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H21NO5/c1-4-22-15(20)10-13-12-8-6-7-9-14(12)18(11(3)19)16(13)17(21)23-5-2/h6-9,13,16H,4-5,10H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate?
ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 10781881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).