chempirical

(S)-Indoline-2-carboxylic acid

C9H9NO2CAS 79815-20-6163.18 g/mol

Open in Covalent MOL file
OOHNH
Carboxylic acidSecondary amine

Properties

Molecular formula
C9H9NO2
Molar mass
163.18 g/mol
Exact mass
163.0633 Da
Melting point
160–163 °C (decomposes)
logP
1.11Crippen estimate
Polar surface area
49.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
79815-20-6
SMILES
O=C(O)[C@@H]1Cc2ccccc2N1
InChIKey
QNRXNRGSOJZINA-QMMMGPOBSA-N
InChI
InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • 1H-Indole-2-carboxylic acid, 2,3-dihydro-, (2S)-
  • 1H-Indole-2-carboxylic acid, 2,3-dihydro-, (S)-
  • (2S)-2,3-Dihydro-1H-indole-2-carboxylic acid
  • (S)-2-Carboxyindoline
  • (-)-2,3-Dihydroindole-2-carboxylic acid
  • (-)-(S)-2-Indolinecarboxylic acid
  • L-Indoline-2-carboxylic acid
  • (2S)-2,3-Dihydroindole-2-carboxylic acid
  • (S)-2,3-Dihydro-1H-indole-2-carboxylic acid
  • (S)-(-)-2-Indolinecarboxylic acid
  • (2S)-2-Indolinecarboxylic acid

Work with (S)-Indoline-2-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(±)-Indoline-2-carboxylic acid78348-24-0100 % similar (3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-961 % similar 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid67123-97-161 % similar (-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid74163-81-861 % similar 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-856 % similar 2,3-Dihydrobenzofuran-2-carboxylic acid1914-60-945 % similar N-Methyl-L-tryptophan526-31-845 % similar 2-Methylindoline6872-06-644 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,6-Diacetylpyridine1129-30-2 1-Phenyl-1,2-propanedione 2-oxime119-51-7 4-Acetamidobenzaldehyde122-85-0 (3R,4S)-3-Hydroxy-4-phenyl-2-azetidinone132127-34-5 (±)-Indoline-2-carboxylic acid16851-56-2 2,6-Dimethoxybenzonitrile16932-49-3 2,5-Dimethyl-β-oxo-3-furanpropanenitrile175276-62-7 3,5-Dimethoxybenzonitrile19179-31-8

Elsewhere

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