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

C11H10ClNO3 — CID 70127349

IUPAC(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1C(=O)CCl
InChIInChI=1S/C11H10ClNO3/c12-6-10(14)13-8-4-2-1-3-7(8)5-9(13)11(15)16/h1-4,9H,5-6H2,(H,15,16)/t9-/m0/s1
InChIKeyXTTVNNQMFMOZRA-VIFPVBQESA-N
MW239.66 g/mol
LogP1.27
Rot. Bonds2

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

(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 70127349) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID70127349
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1C(=O)CCl
InChIInChI=1S/C11H10ClNO3/c12-6-10(14)13-8-4-2-1-3-7(8)5-9(13)11(15)16/h1-4,9H,5-6H2,(H,15,16)/t9-/m0/s1
InChIKeyXTTVNNQMFMOZRA-VIFPVBQESA-N
XLogP1.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764263
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 28779680
1-[2-(1-aminocyclobutyl)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 79854015
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
CID 43359818
(2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 79264391
1-[2-(2-methoxyethoxy)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 43359821
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
(2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid
CID 10108440

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid (CID 70127349) is (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2N1C(=O)CCl.
What is the InChIKey of (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is XTTVNNQMFMOZRA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10ClNO3/c12-6-10(14)13-8-4-2-1-3-7(8)5-9(13)11(15)16/h1-4,9H,5-6H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 239.66 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 70127349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).