(2S)-2-chloro-2H-indole-3-carboxylic acid

C9H6ClNO2 — CID 124517392

IUPAC(2S)-2-chloro-2H-indole-3-carboxylic acid
SMILESO=C(O)C1=c2ccccc2=N[C@H]1Cl
InChIInChI=1S/C9H6ClNO2/c10-8-7(9(12)13)5-3-1-2-4-6(5)11-8/h1-4,8H,(H,12,13)/t8-/m1/s1
InChIKeyCUZUCRAOIMYSFR-MRVPVSSYSA-N
MW195.61 g/mol
LogP0.12
Rot. Bonds1

About (2S)-2-chloro-2H-indole-3-carboxylic acid

(2S)-2-chloro-2H-indole-3-carboxylic acid (PubChem CID 124517392) has the molecular formula C9H6ClNO2 and a molecular weight of 195.61 g/mol. Its IUPAC name is (2S)-2-chloro-2H-indole-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-chloro-2H-indole-3-carboxylic acid
PubChem CID124517392
Molecular FormulaC9H6ClNO2
Molecular Weight195.61 g/mol
Exact Mass195.01
IUPAC Name(2S)-2-chloro-2H-indole-3-carboxylic acid
SMILESO=C(O)C1=c2ccccc2=N[C@H]1Cl
InChIInChI=1S/C9H6ClNO2/c10-8-7(9(12)13)5-3-1-2-4-6(5)11-8/h1-4,8H,(H,12,13)/t8-/m1/s1
InChIKeyCUZUCRAOIMYSFR-MRVPVSSYSA-N
XLogP0.12
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-oxoindol-3-yl)benzoic acid
CID 175545285
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
benzoic acid;chromium
CID 139063467
benzoic acid;trihydrate
CID 157398339
benzoic acid;λ2-plumbane
CID 174927932
cyclodecapentaenecarboxylic acid;methane
CID 162272407
Lithium benzoate, 99%
CID 57451198
2-fluoro-2,3-dihydroquinoline-4-carbaldehyde
CID 174946266
benzoic acid;benzoyl chloride
CID 87427055
benzoic acid;ethene
CID 160765727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-2H-indole-3-carboxylic acid?
The IUPAC name of (2S)-2-chloro-2H-indole-3-carboxylic acid (CID 124517392) is (2S)-2-chloro-2H-indole-3-carboxylic acid.
What is the SMILES notation for (2S)-2-chloro-2H-indole-3-carboxylic acid?
The canonical SMILES for (2S)-2-chloro-2H-indole-3-carboxylic acid is O=C(O)C1=c2ccccc2=N[C@H]1Cl.
What is the InChIKey of (2S)-2-chloro-2H-indole-3-carboxylic acid?
The InChIKey is CUZUCRAOIMYSFR-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c10-8-7(9(12)13)5-3-1-2-4-6(5)11-8/h1-4,8H,(H,12,13)/t8-/m1/s1.
What are the key properties of (2S)-2-chloro-2H-indole-3-carboxylic acid?
(2S)-2-chloro-2H-indole-3-carboxylic acid has a molecular weight of 195.61 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-2H-indole-3-carboxylic acid is sourced from PubChem (CID 124517392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).