4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid

C12H13NO3 — CID 28744234

IUPAC4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C12H13NO3/c14-11-7-9-6-8(2-1-3-12(15)16)4-5-10(9)13-11/h4-6H,1-3,7H2,(H,13,14)(H,15,16)
InChIKeyAKRKNRCNQNYUSB-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.59
Rot. Bonds4

About 4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid

4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid (PubChem CID 28744234) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid
PubChem CID28744234
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C12H13NO3/c14-11-7-9-6-8(2-1-3-12(15)16)4-5-10(9)13-11/h4-6H,1-3,7H2,(H,13,14)(H,15,16)
InChIKeyAKRKNRCNQNYUSB-UHFFFAOYSA-N
XLogP1.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid?
The IUPAC name of 4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid (CID 28744234) is 4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid.
What is the SMILES notation for 4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid?
The canonical SMILES for 4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid is O=C(O)CCCc1ccc2c(c1)CC(=O)N2.
What is the InChIKey of 4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid?
The InChIKey is AKRKNRCNQNYUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-11-7-9-6-8(2-1-3-12(15)16)4-5-10(9)13-11/h4-6H,1-3,7H2,(H,13,14)(H,15,16).
What are the key properties of 4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid?
4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid is sourced from PubChem (CID 28744234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).