2-chloro-1,3-dihydroindole-2-carboxylic acid

C9H8ClNO2 — CID 57188520

IUPAC2-chloro-1,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1(Cl)Cc2ccccc2N1
InChIInChI=1S/C9H8ClNO2/c10-9(8(12)13)5-6-3-1-2-4-7(6)11-9/h1-4,11H,5H2,(H,12,13)
InChIKeyLOOGMZOEORTWIZ-UHFFFAOYSA-N
MW197.62 g/mol
LogP1.67
Rot. Bonds1

About 2-chloro-1,3-dihydroindole-2-carboxylic acid

2-chloro-1,3-dihydroindole-2-carboxylic acid (PubChem CID 57188520) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 2-chloro-1,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name2-chloro-1,3-dihydroindole-2-carboxylic acid
PubChem CID57188520
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name2-chloro-1,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1(Cl)Cc2ccccc2N1
InChIInChI=1S/C9H8ClNO2/c10-9(8(12)13)5-6-3-1-2-4-7(6)11-9/h1-4,11H,5H2,(H,12,13)
InChIKeyLOOGMZOEORTWIZ-UHFFFAOYSA-N
XLogP1.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.67
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 2-chloro-1,3-dihydroindole-2-carboxylic acid (CID 57188520) is 2-chloro-1,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 2-chloro-1,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 2-chloro-1,3-dihydroindole-2-carboxylic acid is O=C(O)C1(Cl)Cc2ccccc2N1.
What is the InChIKey of 2-chloro-1,3-dihydroindole-2-carboxylic acid?
The InChIKey is LOOGMZOEORTWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-9(8(12)13)5-6-3-1-2-4-7(6)11-9/h1-4,11H,5H2,(H,12,13).
What are the key properties of 2-chloro-1,3-dihydroindole-2-carboxylic acid?
2-chloro-1,3-dihydroindole-2-carboxylic acid has a molecular weight of 197.62 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 57188520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).