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

C14H19NO2 — CID 117338677

IUPAC3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid
SMILESCN1CCc2cc(C(C)(C)CC(=O)O)ccc21
InChIInChI=1S/C14H19NO2/c1-14(2,9-13(16)17)11-4-5-12-10(8-11)6-7-15(12)3/h4-5,8H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyOEWLONCOIJLFRR-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.43
Rot. Bonds3

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

3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid (PubChem CID 117338677) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid
PubChem CID117338677
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid
SMILESCN1CCc2cc(C(C)(C)CC(=O)O)ccc21
InChIInChI=1S/C14H19NO2/c1-14(2,9-13(16)17)11-4-5-12-10(8-11)6-7-15(12)3/h4-5,8H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyOEWLONCOIJLFRR-UHFFFAOYSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butanoic acid
CID 79829837
2-methyl-2-(1-methyl-2,3-dihydroindol-6-yl)propan-1-ol
CID 117294166
3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid
CID 116998166
6-[(1-methyl-2,3-dihydroindol-5-yl)amino]hexanoic acid
CID 82539115
3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid
CID 117442851
3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid
CID 117402376
3,3-dimethyl-N-(1-methyl-2,3-dihydroindol-6-yl)butanamide
CID 110729245
ethane;1-(1-methyl-2,3-dihydroindol-5-yl)ethanone
CID 91428758
5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid
CID 117344631
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylbutanoic acid
CID 117424644
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 90582123
N-[(2S)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 129373617

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid?
The IUPAC name of 3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid (CID 117338677) is 3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid?
The canonical SMILES for 3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid is CN1CCc2cc(C(C)(C)CC(=O)O)ccc21.
What is the InChIKey of 3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid?
The InChIKey is OEWLONCOIJLFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2,9-13(16)17)11-4-5-12-10(8-11)6-7-15(12)3/h4-5,8H,6-7,9H2,1-3H3,(H,16,17).
What are the key properties of 3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid?
3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid is sourced from PubChem (CID 117338677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).