(2S)-2-aminopropanoic acid;1H-indole-2,3-dione

C11H12N2O4 — CID 18646190

IUPAC(2S)-2-aminopropanoic acid;1H-indole-2,3-dione
SMILESC[C@H](N)C(=O)O.O=C1Nc2ccccc2C1=O
InChIInChI=1S/C8H5NO2.C3H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11;1-2(4)3(5)6/h1-4H,(H,9,10,11);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyQFOIPBLGKPZXFN-WNQIDUERSA-N
MW236.23 g/mol
LogP0.24
Rot. Bonds1

About (2S)-2-aminopropanoic acid;1H-indole-2,3-dione

(2S)-2-aminopropanoic acid;1H-indole-2,3-dione (PubChem CID 18646190) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;1H-indole-2,3-dione.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;1H-indole-2,3-dione
PubChem CID18646190
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name(2S)-2-aminopropanoic acid;1H-indole-2,3-dione
SMILESC[C@H](N)C(=O)O.O=C1Nc2ccccc2C1=O
InChIInChI=1S/C8H5NO2.C3H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11;1-2(4)3(5)6/h1-4H,(H,9,10,11);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyQFOIPBLGKPZXFN-WNQIDUERSA-N
XLogP0.24
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;1H-indole-2,3-dione?
The IUPAC name of (2S)-2-aminopropanoic acid;1H-indole-2,3-dione (CID 18646190) is (2S)-2-aminopropanoic acid;1H-indole-2,3-dione.
What is the SMILES notation for (2S)-2-aminopropanoic acid;1H-indole-2,3-dione?
The canonical SMILES for (2S)-2-aminopropanoic acid;1H-indole-2,3-dione is C[C@H](N)C(=O)O.O=C1Nc2ccccc2C1=O.
What is the InChIKey of (2S)-2-aminopropanoic acid;1H-indole-2,3-dione?
The InChIKey is QFOIPBLGKPZXFN-WNQIDUERSA-N. The full InChI is InChI=1S/C8H5NO2.C3H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11;1-2(4)3(5)6/h1-4H,(H,9,10,11);2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminopropanoic acid;1H-indole-2,3-dione?
(2S)-2-aminopropanoic acid;1H-indole-2,3-dione has a molecular weight of 236.23 g/mol, XLogP of 0.24, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;1H-indole-2,3-dione is sourced from PubChem (CID 18646190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).