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

C16H12BrNO3 — CID 80564888

IUPAC1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccccc2Br)c2ccccc21
InChIInChI=1S/C16H12BrNO3/c17-13-7-3-1-6-11(13)15(19)18-9-12(16(20)21)10-5-2-4-8-14(10)18/h1-8,12H,9H2,(H,20,21)
InChIKeyVOPDDVWBJFGQBR-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.28
Rot. Bonds2

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

1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80564888) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID80564888
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccccc2Br)c2ccccc21
InChIInChI=1S/C16H12BrNO3/c17-13-7-3-1-6-11(13)15(19)18-9-12(16(20)21)10-5-2-4-8-14(10)18/h1-8,12H,9H2,(H,20,21)
InChIKeyVOPDDVWBJFGQBR-UHFFFAOYSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565160
(3S)-1-(4-methylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574107
(3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574032
(3R)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574031
(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 125149012
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574042
1-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 107959682
1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564506
1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691690
1-(pyridazine-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 104669848
(3S)-1-(5-chlorothiophene-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574015
1-(1,5-dimethylpyrazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691469

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid (CID 80564888) is 1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid is O=C(O)C1CN(C(=O)c2ccccc2Br)c2ccccc21.
What is the InChIKey of 1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is VOPDDVWBJFGQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-13-7-3-1-6-11(13)15(19)18-9-12(16(20)21)10-5-2-4-8-14(10)18/h1-8,12H,9H2,(H,20,21).
What are the key properties of 1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid?
1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 346.18 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80564888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).