3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide

C12H15N3O4 — CID 163178509

IUPAC3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide
SMILESCNC(Cc1c[nH]c2cccc([NH+]([O-])O)c12)C(=O)O
InChIInChI=1S/C12H15N3O4/c1-13-9(12(16)17)5-7-6-14-8-3-2-4-10(11(7)8)15(18)19/h2-4,6,9,13-15,18H,5H2,1H3,(H,16,17)
InChIKeyYFFTWHIPBNSNLT-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.21
Rot. Bonds5

About 3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide

3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide (PubChem CID 163178509) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide.

Molecular Properties

Compound Name3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide
PubChem CID163178509
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide
SMILESCNC(Cc1c[nH]c2cccc([NH+]([O-])O)c12)C(=O)O
InChIInChI=1S/C12H15N3O4/c1-13-9(12(16)17)5-7-6-14-8-3-2-4-10(11(7)8)15(18)19/h2-4,6,9,13-15,18H,5H2,1H3,(H,16,17)
InChIKeyYFFTWHIPBNSNLT-UHFFFAOYSA-N
XLogP-0.21
TPSA112.85 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 139519420
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 174381341
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid
CID 589768
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309410
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
1-(4-fluoro-1H-indol-3-yl)-4-methyl-2-(phosphanylamino)pentan-3-one
CID 177194442

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide?
The IUPAC name of 3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide (CID 163178509) is 3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide.
What is the SMILES notation for 3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide?
The canonical SMILES for 3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide is CNC(Cc1c[nH]c2cccc([NH+]([O-])O)c12)C(=O)O.
What is the InChIKey of 3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide?
The InChIKey is YFFTWHIPBNSNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-13-9(12(16)17)5-7-6-14-8-3-2-4-10(11(7)8)15(18)19/h2-4,6,9,13-15,18H,5H2,1H3,(H,16,17).
What are the key properties of 3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide?
3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide has a molecular weight of 265.27 g/mol, XLogP of -0.21, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxy-2-(methylamino)ethyl]-N-hydroxy-1H-indol-4-amine oxide is sourced from PubChem (CID 163178509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).