6-bromo-2-tert-butylindole-1-carboxylic acid

C13H14BrNO2 — CID 53406128

IUPAC6-bromo-2-tert-butylindole-1-carboxylic acid
SMILESCC(C)(C)c1cc2ccc(Br)cc2n1C(=O)O
InChIInChI=1S/C13H14BrNO2/c1-13(2,3)11-6-8-4-5-9(14)7-10(8)15(11)12(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyFWTDISRFGXYTKU-UHFFFAOYSA-N
MW296.16 g/mol
LogP4.23
Rot. Bonds

About 6-bromo-2-tert-butylindole-1-carboxylic acid

6-bromo-2-tert-butylindole-1-carboxylic acid (PubChem CID 53406128) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 6-bromo-2-tert-butylindole-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-tert-butylindole-1-carboxylic acid
PubChem CID53406128
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name6-bromo-2-tert-butylindole-1-carboxylic acid
SMILESCC(C)(C)c1cc2ccc(Br)cc2n1C(=O)O
InChIInChI=1S/C13H14BrNO2/c1-13(2,3)11-6-8-4-5-9(14)7-10(8)15(11)12(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyFWTDISRFGXYTKU-UHFFFAOYSA-N
XLogP4.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid
CID 170350589
tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate
CID 177456724
6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid
CID 127048631
6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid
CID 175331725
4-bromo-2-tert-butylpyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 67216259
2-(6-bromo-1-methylindol-2-yl)propanoic acid
CID 117122840
1-(2,7-dibromocarbazol-9-yl)ethanone
CID 58556563
2-amino-2-(6-bromo-1-ethylindol-2-yl)acetic acid
CID 115072292
2-tert-butyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylindole-1-carboxylic acid
CID 69415540
(4-bromo-2-methylphenyl)-tert-butylcarbamic acid
CID 67311856
3-(6-bromo-2-methylindol-1-yl)-2,2-dimethylpropan-1-ol
CID 149374559
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butylindole-1-carboxylic acid?
The IUPAC name of 6-bromo-2-tert-butylindole-1-carboxylic acid (CID 53406128) is 6-bromo-2-tert-butylindole-1-carboxylic acid.
What is the SMILES notation for 6-bromo-2-tert-butylindole-1-carboxylic acid?
The canonical SMILES for 6-bromo-2-tert-butylindole-1-carboxylic acid is CC(C)(C)c1cc2ccc(Br)cc2n1C(=O)O.
What is the InChIKey of 6-bromo-2-tert-butylindole-1-carboxylic acid?
The InChIKey is FWTDISRFGXYTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-13(2,3)11-6-8-4-5-9(14)7-10(8)15(11)12(16)17/h4-7H,1-3H3,(H,16,17).
What are the key properties of 6-bromo-2-tert-butylindole-1-carboxylic acid?
6-bromo-2-tert-butylindole-1-carboxylic acid has a molecular weight of 296.16 g/mol, XLogP of 4.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butylindole-1-carboxylic acid is sourced from PubChem (CID 53406128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).