(2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate

C11H10N2O4 — CID 59658407

IUPAC(2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate
SMILES[NH3+][C@@H](Cc1ccc2c(c1)C(=O)C(=O)N2)C(=O)[O-]
InChIInChI=1S/C11H10N2O4/c12-7(11(16)17)4-5-1-2-8-6(3-5)9(14)10(15)13-8/h1-3,7H,4,12H2,(H,16,17)(H,13,14,15)/t7-/m0/s1
InChIKeyGYVRRFDJGZQPPK-ZETCQYMHSA-N
MW234.21 g/mol
LogP-2.28
Rot. Bonds3

About (2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate

(2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate (PubChem CID 59658407) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate
PubChem CID59658407
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name(2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate
SMILES[NH3+][C@@H](Cc1ccc2c(c1)C(=O)C(=O)N2)C(=O)[O-]
InChIInChI=1S/C11H10N2O4/c12-7(11(16)17)4-5-1-2-8-6(3-5)9(14)10(15)13-8/h1-3,7H,4,12H2,(H,16,17)(H,13,14,15)/t7-/m0/s1
InChIKeyGYVRRFDJGZQPPK-ZETCQYMHSA-N
XLogP-2.28
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-2.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Isatin
CID 7054
5-Methylisatin
CID 11840
5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione
CID 38296
5-Phenylisatin
CID 14810157
(E)-5-(3-Fluorostyryl)isatin
CID 44575104
7-ethyl-2,3-dihydro-1H-indole-2,3-dione
CID 247365
1-ethyl-5-methyl-2,3-dihydro-1H-indole-2,3-dione
CID 2471305
5-ethyl-2,3-dihydro-1H-indole-2,3-dione
CID 583487
5-tert-butyl-2,3-dihydro-1H-indole-2,3-dione
CID 594898
5-(trifluoromethyl)-2,3-dihydro-1H-indole-2,3-dione
CID 12351496
(2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate
CID 25202092
CID 25245041
CID 25245041

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate (CID 59658407) is (2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate is [NH3+][C@@H](Cc1ccc2c(c1)C(=O)C(=O)N2)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate?
The InChIKey is GYVRRFDJGZQPPK-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10N2O4/c12-7(11(16)17)4-5-1-2-8-6(3-5)9(14)10(15)13-8/h1-3,7H,4,12H2,(H,16,17)(H,13,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate?
(2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate has a molecular weight of 234.21 g/mol, XLogP of -2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(2,3-dioxo-1H-indol-5-yl)propanoate is sourced from PubChem (CID 59658407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).