3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid

C13H16BrNO2 — CID 117202168

IUPAC3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
SMILESCC(CC1CN(C)c2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-8(13(16)17)5-9-7-15(2)12-4-3-10(14)6-11(9)12/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,17)
InChIKeyYCJXILORCLVPHF-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.09
Rot. Bonds3

About 3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid

3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid (PubChem CID 117202168) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
PubChem CID117202168
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
SMILESCC(CC1CN(C)c2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-8(13(16)17)5-9-7-15(2)12-4-3-10(14)6-11(9)12/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,17)
InChIKeyYCJXILORCLVPHF-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117202164
3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117201944
3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid
CID 117202166
1-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)ethanamine
CID 82277266
1-(5-bromo-1-ethyl-2,3-dihydroindol-3-yl)propan-2-amine
CID 117202263
2-(5-ethyl-1-methyl-2,3-dihydroindol-3-yl)acetic acid
CID 82276720
5-bromo-1-propan-2-yl-2,3-dihydroindole-3-carboxylic acid
CID 117202283
(6-bromo-1-methyl-3,4-dihydro-2H-quinolin-4-yl)methanamine
CID 82623345
1-(5-bromo-1-ethyl-2,3-dihydroindol-3-yl)-N-methylpropan-2-amine
CID 117202264
2-(5-fluoro-1-methyl-2,3-dihydroindol-3-yl)propanoic acid
CID 83861094
3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid
CID 83981669
(3S)-5-bromo-1-(2-methylpropyl)-2,3-dihydroindol-3-amine
CID 51601161

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid (CID 117202168) is 3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid is CC(CC1CN(C)c2ccc(Br)cc21)C(=O)O.
What is the InChIKey of 3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The InChIKey is YCJXILORCLVPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8(13(16)17)5-9-7-15(2)12-4-3-10(14)6-11(9)12/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117202168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).