5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid

C9H8BrNO2 — CID 134314766

IUPAC5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid
SMILESO=C(O)C1=CNC2=CC=C(Br)CC21
InChIInChI=1S/C9H8BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-2,4,6,11H,3H2,(H,12,13)
InChIKeyBLVYADZTWUHTJJ-UHFFFAOYSA-N
MW242.07 g/mol
LogP1.74
Rot. Bonds1

About 5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid

5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid (PubChem CID 134314766) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid
PubChem CID134314766
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid
SMILESO=C(O)C1=CNC2=CC=C(Br)CC21
InChIInChI=1S/C9H8BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-2,4,6,11H,3H2,(H,12,13)
InChIKeyBLVYADZTWUHTJJ-UHFFFAOYSA-N
XLogP1.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid?
The IUPAC name of 5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid (CID 134314766) is 5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid is O=C(O)C1=CNC2=CC=C(Br)CC21.
What is the InChIKey of 5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid?
The InChIKey is BLVYADZTWUHTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-2,4,6,11H,3H2,(H,12,13).
What are the key properties of 5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid?
5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid has a molecular weight of 242.07 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3a,4-dihydro-1H-indole-3-carboxylic acid is sourced from PubChem (CID 134314766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).