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

C13H16N2O3 — CID 115218605

IUPAC4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C13H16N2O3/c16-12-7-10-6-9(3-4-11(10)15-12)8-14-5-1-2-13(17)18/h3-4,6,14H,1-2,5,7-8H2,(H,15,16)(H,17,18)
InChIKeyIAQWOKXXUMZCFS-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.14
Rot. Bonds6

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

4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid (PubChem CID 115218605) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid
PubChem CID115218605
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C13H16N2O3/c16-12-7-10-6-9(3-4-11(10)15-12)8-14-5-1-2-13(17)18/h3-4,6,14H,1-2,5,7-8H2,(H,15,16)(H,17,18)
InChIKeyIAQWOKXXUMZCFS-UHFFFAOYSA-N
XLogP1.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2-hydroxyethylamino)methyl]-1,3-dihydroindol-2-one
CID 82470284
3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid
CID 112518611
4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid
CID 82501019
3-methyl-4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid
CID 115219921
2,2-dimethyl-3-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]propanoic acid
CID 115136555
4-(methylamino)-N-[(2-oxo-1,3-dihydroindol-5-yl)methyl]butanamide
CID 115155707
6-[(4-hydroxybutylamino)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 115217584
5-[2-(hydroxymethylamino)ethyl]-1,3-dihydroindol-2-one
CID 115229299
5-[(piperidin-4-ylmethylamino)methyl]-1,3-dihydroindol-2-one
CID 115209941
5-[2-[3-(methylamino)propylamino]ethyl]-1,3-dihydroindol-2-one
CID 115197988
3-(butan-2-ylamino)-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid
CID 82351123
2-(2-oxo-1,3-dihydroindol-5-yl)acetaldehyde
CID 116927299

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid (CID 115218605) is 4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid is O=C(O)CCCNCc1ccc2c(c1)CC(=O)N2.
What is the InChIKey of 4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid?
The InChIKey is IAQWOKXXUMZCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-12-7-10-6-9(3-4-11(10)15-12)8-14-5-1-2-13(17)18/h3-4,6,14H,1-2,5,7-8H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid?
4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid is sourced from PubChem (CID 115218605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).