3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid

C13H17NO2 — CID 116998166

IUPAC3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2c(c1)CCN2
InChIInChI=1S/C13H17NO2/c1-13(2,8-12(15)16)10-3-4-11-9(7-10)5-6-14-11/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyFSWWZPVSDBKWRX-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.41
Rot. Bonds3

About 3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid

3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid (PubChem CID 116998166) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid
PubChem CID116998166
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2c(c1)CCN2
InChIInChI=1S/C13H17NO2/c1-13(2,8-12(15)16)10-3-4-11-9(7-10)5-6-14-11/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyFSWWZPVSDBKWRX-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid
CID 117338677
3-methyl-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butanoic acid
CID 79829837
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylbutanoic acid
CID 117424644
5-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-indole
CID 84699877
1-(2,3-dihydro-1H-indol-5-yl)ethanone
CID 170999934
N-(2,3-dihydro-1H-indol-5-yl)-2-methyl-2-phenylpropanamide
CID 63253292
3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid
CID 117402376
2-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]acetic acid
CID 82039136
N-(2-methylbutan-2-yl)-2,3-dihydro-1H-indole-5-carboxamide
CID 43142404
2-methyl-2-[4-(1,2,3,4-tetrahydroquinolin-6-yl)phenyl]propanoic acid
CID 39226300
3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid
CID 117344907
5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid
CID 117344631

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid (CID 116998166) is 3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc2c(c1)CCN2.
What is the InChIKey of 3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid?
The InChIKey is FSWWZPVSDBKWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2,8-12(15)16)10-3-4-11-9(7-10)5-6-14-11/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid?
3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 116998166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).