6-bromo-5-iodo-1H-indole-3-carboxylic acid

C9H5BrINO2 — CID 126970262

IUPAC6-bromo-5-iodo-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Br)c(I)cc12
InChIInChI=1S/C9H5BrINO2/c10-6-2-8-4(1-7(6)11)5(3-12-8)9(13)14/h1-3,12H,(H,13,14)
InChIKeyBBYDUUCGMGAGBM-UHFFFAOYSA-N
MW365.95 g/mol
LogP3.23
Rot. Bonds1

About 6-bromo-5-iodo-1H-indole-3-carboxylic acid

6-bromo-5-iodo-1H-indole-3-carboxylic acid (PubChem CID 126970262) has the molecular formula C9H5BrINO2 and a molecular weight of 365.95 g/mol. Its IUPAC name is 6-bromo-5-iodo-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-5-iodo-1H-indole-3-carboxylic acid
PubChem CID126970262
Molecular FormulaC9H5BrINO2
Molecular Weight365.95 g/mol
Exact Mass364.85
IUPAC Name6-bromo-5-iodo-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Br)c(I)cc12
InChIInChI=1S/C9H5BrINO2/c10-6-2-8-4(1-7(6)11)5(3-12-8)9(13)14/h1-3,12H,(H,13,14)
InChIKeyBBYDUUCGMGAGBM-UHFFFAOYSA-N
XLogP3.23
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.95
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-iodo-1H-indole-3-carboxylic acid?
The IUPAC name of 6-bromo-5-iodo-1H-indole-3-carboxylic acid (CID 126970262) is 6-bromo-5-iodo-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-5-iodo-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-bromo-5-iodo-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(Br)c(I)cc12.
What is the InChIKey of 6-bromo-5-iodo-1H-indole-3-carboxylic acid?
The InChIKey is BBYDUUCGMGAGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrINO2/c10-6-2-8-4(1-7(6)11)5(3-12-8)9(13)14/h1-3,12H,(H,13,14).
What are the key properties of 6-bromo-5-iodo-1H-indole-3-carboxylic acid?
6-bromo-5-iodo-1H-indole-3-carboxylic acid has a molecular weight of 365.95 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-iodo-1H-indole-3-carboxylic acid is sourced from PubChem (CID 126970262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).