5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid

C12H14BrNO2 — CID 117202283

IUPAC5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid
SMILESCC(C)N1CC(C(=O)O)c2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO2/c1-7(2)14-6-10(12(15)16)9-5-8(13)3-4-11(9)14/h3-5,7,10H,6H2,1-2H3,(H,15,16)
InChIKeyOVPASDAHLHNYLI-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.85
Rot. Bonds2

About 5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid

5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid (PubChem CID 117202283) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid
PubChem CID117202283
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid
SMILESCC(C)N1CC(C(=O)O)c2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO2/c1-7(2)14-6-10(12(15)16)9-5-8(13)3-4-11(9)14/h3-5,7,10H,6H2,1-2H3,(H,15,16)
InChIKeyOVPASDAHLHNYLI-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117202168
2-(5-chloro-1-propan-2-yl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117202294
5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
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3-(5-hydroxy-1-propan-2-yl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
CID 117202632
7-bromo-3-methyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
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CID 115058003
1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 82973600
1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
CID 112694685
3-(5-chloro-1-propan-2-yl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117202310
6-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid (CID 117202283) is 5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid is CC(C)N1CC(C(=O)O)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is OVPASDAHLHNYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-7(2)14-6-10(12(15)16)9-5-8(13)3-4-11(9)14/h3-5,7,10H,6H2,1-2H3,(H,15,16).
What are the key properties of 5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid?
5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 284.15 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 117202283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).