1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid

C12H12BrNO3 — CID 18457697

IUPAC1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC(Br)C(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C12H12BrNO3/c1-7(13)11(15)14-9-5-3-2-4-8(9)6-10(14)12(16)17/h2-5,7,10H,6H2,1H3,(H,16,17)
InChIKeyFHKTUGNHMZUKCE-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.81
Rot. Bonds2

About 1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid

1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 18457697) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID18457697
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC(Br)C(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C12H12BrNO3/c1-7(13)11(15)14-9-5-3-2-4-8(9)6-10(14)12(16)17/h2-5,7,10H,6H2,1H3,(H,16,17)
InChIKeyFHKTUGNHMZUKCE-UHFFFAOYSA-N
XLogP1.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688
1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 13105676
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 65229510
(2R)-1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 67873825
1-(2-aminopentanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967654
(2S)-1-[(2R)-2-aminopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103870802
1-[methyl(3-methylbutan-2-yl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61202892
(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 135350886
(2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61143505

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid (CID 18457697) is 1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid is CC(Br)C(=O)N1c2ccccc2CC1C(=O)O.
What is the InChIKey of 1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is FHKTUGNHMZUKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-7(13)11(15)14-9-5-3-2-4-8(9)6-10(14)12(16)17/h2-5,7,10H,6H2,1H3,(H,16,17).
What are the key properties of 1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid?
1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 298.14 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 18457697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).