(2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid

C15H17NO5 — CID 101015135

IUPAC(2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCCOC(=O)C[C@@H]1c2ccccc2N(C(C)=O)[C@@H]1C(=O)O
InChIInChI=1S/C15H17NO5/c1-3-21-13(18)8-11-10-6-4-5-7-12(10)16(9(2)17)14(11)15(19)20/h4-7,11,14H,3,8H2,1-2H3,(H,19,20)/t11-,14+/m1/s1
InChIKeyUGXDZNWPHBQPLA-RISCZKNCSA-N
MW291.30 g/mol
LogP1.54
Rot. Bonds4

About (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid

(2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 101015135) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID101015135
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCCOC(=O)C[C@@H]1c2ccccc2N(C(C)=O)[C@@H]1C(=O)O
InChIInChI=1S/C15H17NO5/c1-3-21-13(18)8-11-10-6-4-5-7-12(10)16(9(2)17)14(11)15(19)20/h4-7,11,14H,3,8H2,1-2H3,(H,19,20)/t11-,14+/m1/s1
InChIKeyUGXDZNWPHBQPLA-RISCZKNCSA-N
XLogP1.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
CID 10781881
ethyl 2-[(2R,3R)-1-acetyl-2-(benzylcarbamoyl)-4-oxoazetidin-3-yl]acetate
CID 67698283
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
(2S,3S)-3-(2-ethoxy-2-oxoethyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 71479659
ethyl 2-[4-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]phenyl]acetate
CID 69425424
methyl (2R,3S)-1-acetyl-3-hydroxy-2,3-dihydroindole-2-carboxylate
CID 95562403
diethyl (4aS,9aS)-9-acetyl-1,3,4,4a,9a,10-hexahydrocyclopenta[b]carbazole-2,2-dicarboxylate
CID 134938806
1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone
CID 902127
tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate
CID 132600492
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488
ethyl 2-(2,3-diphenylcycloprop-2-en-1-yl)acetate
CID 134888250

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid (CID 101015135) is (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid is CCOC(=O)C[C@@H]1c2ccccc2N(C(C)=O)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is UGXDZNWPHBQPLA-RISCZKNCSA-N. The full InChI is InChI=1S/C15H17NO5/c1-3-21-13(18)8-11-10-6-4-5-7-12(10)16(9(2)17)14(11)15(19)20/h4-7,11,14H,3,8H2,1-2H3,(H,19,20)/t11-,14+/m1/s1.
What are the key properties of (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid?
(2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 101015135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).