4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid

C11H9BrFNO2 — CID 76848195

IUPAC4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid
SMILESCc1[nH]c2c(C(=O)O)cc(F)c(Br)c2c1C
InChIInChI=1S/C11H9BrFNO2/c1-4-5(2)14-10-6(11(15)16)3-7(13)9(12)8(4)10/h3,14H,1-2H3,(H,15,16)
InChIKeyZWCNWPFSOARSPO-UHFFFAOYSA-N
MW286.10 g/mol
LogP3.38
Rot. Bonds1

About 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid

4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid (PubChem CID 76848195) has the molecular formula C11H9BrFNO2 and a molecular weight of 286.10 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid
PubChem CID76848195
Molecular FormulaC11H9BrFNO2
Molecular Weight286.10 g/mol
Exact Mass284.98
IUPAC Name4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid
SMILESCc1[nH]c2c(C(=O)O)cc(F)c(Br)c2c1C
InChIInChI=1S/C11H9BrFNO2/c1-4-5(2)14-10-6(11(15)16)3-7(13)9(12)8(4)10/h3,14H,1-2H3,(H,15,16)
InChIKeyZWCNWPFSOARSPO-UHFFFAOYSA-N
XLogP3.38
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid?
The IUPAC name of 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid (CID 76848195) is 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid.
What is the SMILES notation for 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid?
The canonical SMILES for 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid is Cc1[nH]c2c(C(=O)O)cc(F)c(Br)c2c1C.
What is the InChIKey of 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid?
The InChIKey is ZWCNWPFSOARSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO2/c1-4-5(2)14-10-6(11(15)16)3-7(13)9(12)8(4)10/h3,14H,1-2H3,(H,15,16).
What are the key properties of 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid?
4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid has a molecular weight of 286.10 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid is sourced from PubChem (CID 76848195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).