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

C11H11NO3 — CID 11542998

IUPAC(2S)-1-acetyl-2,3-dihydroindole-2-carboxylic acid
SMILESCC(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C11H11NO3/c1-7(13)12-9-5-3-2-4-8(9)6-10(12)11(14)15/h2-5,10H,6H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyOGMIMMRKTFZDKW-JTQLQIEISA-N
MW205.21 g/mol
LogP1.05
Rot. Bonds1

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

(2S)-1-acetyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 11542998) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is (2S)-1-acetyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-acetyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID11542998
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name(2S)-1-acetyl-2,3-dihydroindole-2-carboxylic acid
SMILESCC(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C11H11NO3/c1-7(13)12-9-5-3-2-4-8(9)6-10(12)11(14)15/h2-5,10H,6H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyOGMIMMRKTFZDKW-JTQLQIEISA-N
XLogP1.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Indoline-2-carboxylic acid, (S)-
CID 2733920
(2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
CID 6932062
Indoline-2-carboxylic acid, (R)-
CID 6928266
Indoline-2-carboxylic acid
CID 86074
1,2,3,3a,4,5-Hexahydropyrrolo[1,2-a]quinoline-4-carboxylic acid
CID 4968024
Wy 44221
CID 132919
1-(3-(Benzoylthio)-2-methylpropanoyl)-2-indolinecarboxylic acid
CID 494323
1-(3-Mercapto-2-methylpropanoyl)-2-indolinecarboxylic acid
CID 494324
(2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 5351342
1-(2-Mercapto-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 10198885
(2S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764229
(2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764234

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-acetyl-2,3-dihydroindole-2-carboxylic acid (CID 11542998) is (2S)-1-acetyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-acetyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-acetyl-2,3-dihydroindole-2-carboxylic acid is CC(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-acetyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is OGMIMMRKTFZDKW-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11NO3/c1-7(13)12-9-5-3-2-4-8(9)6-10(12)11(14)15/h2-5,10H,6H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-1-acetyl-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-acetyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 205.21 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 11542998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).