aziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid

C13H16N2O4 — CID 87668440

IUPACaziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid
SMILESC[C@H](O)C1Cc2ccccc2N1C(=O)O.O=C1CN1
InChIInChI=1S/C11H13NO3.C2H3NO/c1-7(13)10-6-8-4-2-3-5-9(8)12(10)11(14)15;4-2-1-3-2/h2-5,7,10,13H,6H2,1H3,(H,14,15);1H2,(H,3,4)/t7-,10?;/m0./s1
InChIKeyWQGXBJGOOKLLMP-WFWYDLLNSA-N
MW264.28 g/mol
LogP0.59
Rot. Bonds1

About aziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid

aziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid (PubChem CID 87668440) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is aziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid.

Molecular Properties

Compound Nameaziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid
PubChem CID87668440
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nameaziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid
SMILESC[C@H](O)C1Cc2ccccc2N1C(=O)O.O=C1CN1
InChIInChI=1S/C11H13NO3.C2H3NO/c1-7(13)10-6-8-4-2-3-5-9(8)12(10)11(14)15;4-2-1-3-2/h2-5,7,10,13H,6H2,1H3,(H,14,15);1H2,(H,3,4)/t7-,10?;/m0./s1
InChIKeyWQGXBJGOOKLLMP-WFWYDLLNSA-N
XLogP0.59
TPSA99.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(1-methyl-2,3-dihydroindol-2-yl)propanoic acid
CID 83860831
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229
2-methyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one;sulfane
CID 160861486
2-[2-(1-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 121201742
1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18457697
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
2-[1-(2-methylpropyl)-2,3-dihydroindol-2-yl]propanoic acid
CID 115106322
1-(5-oxopiperazine-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 107435559
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid
CID 115107312
(2R)-1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 67873825

Frequently Asked Questions

What is the IUPAC name of aziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid?
The IUPAC name of aziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid (CID 87668440) is aziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid.
What is the SMILES notation for aziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid?
The canonical SMILES for aziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid is C[C@H](O)C1Cc2ccccc2N1C(=O)O.O=C1CN1.
What is the InChIKey of aziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid?
The InChIKey is WQGXBJGOOKLLMP-WFWYDLLNSA-N. The full InChI is InChI=1S/C11H13NO3.C2H3NO/c1-7(13)10-6-8-4-2-3-5-9(8)12(10)11(14)15;4-2-1-3-2/h2-5,7,10,13H,6H2,1H3,(H,14,15);1H2,(H,3,4)/t7-,10?;/m0./s1.
What are the key properties of aziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid?
aziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.59, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aziridin-2-one;2-[(1S)-1-hydroxyethyl]-2,3-dihydroindole-1-carboxylic acid is sourced from PubChem (CID 87668440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).