3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid

C13H16N2O3 — CID 112518611

IUPAC3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid
SMILESO=C(O)CCNCCc1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C13H16N2O3/c16-12-8-10-7-9(1-2-11(10)15-12)3-5-14-6-4-13(17)18/h1-2,7,14H,3-6,8H2,(H,15,16)(H,17,18)
InChIKeyVHQTUWXUKIUVLT-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.79
Rot. Bonds6

About 3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid

3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid (PubChem CID 112518611) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid
PubChem CID112518611
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid
SMILESO=C(O)CCNCCc1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C13H16N2O3/c16-12-8-10-7-9(1-2-11(10)15-12)3-5-14-6-4-13(17)18/h1-2,7,14H,3-6,8H2,(H,15,16)(H,17,18)
InChIKeyVHQTUWXUKIUVLT-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
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-(hydroxymethylamino)ethyl]-1,3-dihydroindol-2-one
CID 115229299
2-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]acetaldehyde
CID 115223207
4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid
CID 115218605
5-[2-[3-(methylamino)propylamino]ethyl]-1,3-dihydroindol-2-one
CID 115197988
5-[2-(hydrazinylmethylamino)ethyl]-1,3-dihydroindol-2-one
CID 115261107
5-[2-(azetidin-3-ylmethylamino)ethyl]-1,3-dihydroindol-2-one
CID 115207779
5-(2-hydroxyethyl)-1,3-dihydroindol-2-one
CID 22131131
1-cyano-N-[2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]formamide
CID 115172488
4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid
CID 82501019
3-(4-fluorophenyl)-N-[2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]propanamide
CID 110788471
5-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,3-dihydroindol-2-one
CID 115208383
2,2-difluoro-4-(2-oxo-1,3-dihydroindol-5-yl)butanoic acid
CID 116839750

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid?
The IUPAC name of 3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid (CID 112518611) is 3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid is O=C(O)CCNCCc1ccc2c(c1)CC(=O)N2.
What is the InChIKey of 3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid?
The InChIKey is VHQTUWXUKIUVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-12-8-10-7-9(1-2-11(10)15-12)3-5-14-6-4-13(17)18/h1-2,7,14H,3-6,8H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid?
3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-oxo-1,3-dihydroindol-5-yl)ethylamino]propanoic acid is sourced from PubChem (CID 112518611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).