3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid

C12H12N2O3 — CID 114898152

IUPAC3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C12H12N2O3/c1-7(12(16)17)11(15)14-9-2-3-10-8(6-9)4-5-13-10/h2-7,13H,1H3,(H,14,15)(H,16,17)
InChIKeyVJDWVLAXLCVNGR-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.83
Rot. Bonds3

About 3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid

3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid (PubChem CID 114898152) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid
PubChem CID114898152
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C12H12N2O3/c1-7(12(16)17)11(15)14-9-2-3-10-8(6-9)4-5-13-10/h2-7,13H,1H3,(H,14,15)(H,16,17)
InChIKeyVJDWVLAXLCVNGR-UHFFFAOYSA-N
XLogP1.83
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(1H-indol-5-yl)butanamide;hydrochloride
CID 119278221
2-amino-N-(1H-indol-5-yl)-3-methoxypropanamide;hydrochloride
CID 120984992
2-amino-N-(1H-indol-5-yl)-2-(4-methylphenyl)acetamide
CID 106151228
2-amino-N-(1H-indol-5-yl)hexanamide
CID 61248761
(2S)-2-amino-N-(1H-indol-5-yl)-3-phenylpropanamide
CID 61250453
1-N'-(1H-indol-5-yl)-1-N-phenylethene-1,1-diamine;2-methylpropane
CID 171106557
4-(1H-indol-5-ylamino)-4-oxobutanoic acid
CID 54867490
N-(1H-indol-5-yl)prop-2-enamide
CID 61251524
3-(4-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 67508161
2,2,3,3-tetrafluoro-N-(1H-indol-5-yl)propanamide
CID 103732445
N-(1H-indol-5-yl)-4-(propan-2-ylamino)butanamide
CID 61249519
3-(4-acetamidoanilino)-2-methyl-3-oxopropanoic acid
CID 114897099

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid (CID 114898152) is 3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1ccc2[nH]ccc2c1.
What is the InChIKey of 3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid?
The InChIKey is VJDWVLAXLCVNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7(12(16)17)11(15)14-9-2-3-10-8(6-9)4-5-13-10/h2-7,13H,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid?
3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).