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

C14H17NO3 — CID 82316589

IUPAC3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid
SMILESCC(=O)c1ccc2c(c1)CCN2CC(C)C(=O)O
InChIInChI=1S/C14H17NO3/c1-9(14(17)18)8-15-6-5-12-7-11(10(2)16)3-4-13(12)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyOPTFWZFCJJOWBS-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.97
Rot. Bonds4

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

3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid (PubChem CID 82316589) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid
PubChem CID82316589
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid
SMILESCC(=O)c1ccc2c(c1)CCN2CC(C)C(=O)O
InChIInChI=1S/C14H17NO3/c1-9(14(17)18)8-15-6-5-12-7-11(10(2)16)3-4-13(12)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyOPTFWZFCJJOWBS-UHFFFAOYSA-N
XLogP1.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid (CID 82316589) is 3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid is CC(=O)c1ccc2c(c1)CCN2CC(C)C(=O)O.
What is the InChIKey of 3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid?
The InChIKey is OPTFWZFCJJOWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(14(17)18)8-15-6-5-12-7-11(10(2)16)3-4-13(12)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid?
3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 82316589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).