1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid

C16H14BrNO2 — CID 22106730

IUPAC1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2cc(Br)ccc2N1Cc1ccccc1
InChIInChI=1S/C16H14BrNO2/c17-13-6-7-14-12(8-13)9-15(16(19)20)18(14)10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,19,20)
InChIKeyBUAYYJGVDGRLKI-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.46
Rot. Bonds3

About 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid

1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid (PubChem CID 22106730) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid
PubChem CID22106730
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2cc(Br)ccc2N1Cc1ccccc1
InChIInChI=1S/C16H14BrNO2/c17-13-6-7-14-12(8-13)9-15(16(19)20)18(14)10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,19,20)
InChIKeyBUAYYJGVDGRLKI-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid (CID 22106730) is 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid is O=C(O)C1Cc2cc(Br)ccc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is BUAYYJGVDGRLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-13-6-7-14-12(8-13)9-15(16(19)20)18(14)10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,19,20).
What are the key properties of 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid?
1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 332.20 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 22106730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).