6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid

C13H16BrNO2 — CID 175423385

IUPAC6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid
SMILESCC(C)(C)C1Cc2ccc(Br)cc2N1C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-13(2,3)11-6-8-4-5-9(14)7-10(8)15(11)12(16)17/h4-5,7,11H,6H2,1-3H3,(H,16,17)
InChIKeyNATJEMIVNYMKRG-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.90
Rot. Bonds

About 6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid

6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid (PubChem CID 175423385) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid
PubChem CID175423385
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid
SMILESCC(C)(C)C1Cc2ccc(Br)cc2N1C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-13(2,3)11-6-8-4-5-9(14)7-10(8)15(11)12(16)17/h4-5,7,11H,6H2,1-3H3,(H,16,17)
InChIKeyNATJEMIVNYMKRG-UHFFFAOYSA-N
XLogP3.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

tert-butyl 7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589404
6-bromo-2,3-dihydroindole-1-carboxylic acid
CID 118865239
5-bromo-2-(difluoromethyl)-2,3-dihydroindole-1-carboxylic acid
CID 121365537
2-tert-butyl-5-[[(3S)-2-hydroxyoxolan-3-yl]carbamoyl]-2,3-dihydroindole-1-carboxylic acid
CID 141036681
[(3R)-7-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] tert-butyl carbonate
CID 59627117
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275
8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 91252652
tert-butyl 6-bromo-2-tert-butyl-7-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589564
6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 116837335
4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 63535829
tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
CID 102395681
(3R)-7-bromo-1-hydroxy-3,4-dihydro-2H-quinolin-3-amine
CID 141286392

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid?
The IUPAC name of 6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid (CID 175423385) is 6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid.
What is the SMILES notation for 6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid?
The canonical SMILES for 6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid is CC(C)(C)C1Cc2ccc(Br)cc2N1C(=O)O.
What is the InChIKey of 6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid?
The InChIKey is NATJEMIVNYMKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-13(2,3)11-6-8-4-5-9(14)7-10(8)15(11)12(16)17/h4-5,7,11H,6H2,1-3H3,(H,16,17).
What are the key properties of 6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid?
6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid has a molecular weight of 298.18 g/mol, XLogP of 3.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-2,3-dihydroindole-1-carboxylic acid is sourced from PubChem (CID 175423385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).