2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid

C11H11N3O3 — CID 173101260

IUPAC2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid
SMILESNC(=NO)c1cccc2c1ccn2CC(=O)O
InChIInChI=1S/C11H11N3O3/c12-11(13-17)8-2-1-3-9-7(8)4-5-14(9)6-10(15)16/h1-5,17H,6H2,(H2,12,13)(H,15,16)
InChIKeyFDJWAFLJVMXQLS-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.82
Rot. Bonds3

About 2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid

2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid (PubChem CID 173101260) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid
PubChem CID173101260
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid
SMILESNC(=NO)c1cccc2c1ccn2CC(=O)O
InChIInChI=1S/C11H11N3O3/c12-11(13-17)8-2-1-3-9-7(8)4-5-14(9)6-10(15)16/h1-5,17H,6H2,(H2,12,13)(H,15,16)
InChIKeyFDJWAFLJVMXQLS-UHFFFAOYSA-N
XLogP0.82
TPSA100.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid 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

1-(2,2-difluoroethyl)-N'-hydroxyindole-4-carboximidamide
CID 107919513
1-hexyl-N'-hydroxyindole-4-carboximidamide
CID 107919489
1-(2-cyclopropylethyl)-N'-hydroxyindole-4-carboximidamide
CID 114015889
N'-hydroxy-1-(2-pyrazol-1-ylethyl)indole-4-carboximidamide
CID 107919584
1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxyindole-4-carboximidamide
CID 107919516
2-[4-[(hydroxyhydrazinylidene)methyl]indol-1-yl]acetic acid
CID 68655502
2-(4-cyanoindol-1-yl)acetic acid
CID 28947083
N'-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-4-carboximidamide
CID 107919541
2-(4-ethoxyindol-1-yl)acetic acid
CID 83162473
2-(4-carbamothioylindol-1-yl)-N-ethylacetamide
CID 107919366
1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid
CID 106438900
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid (CID 173101260) is 2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid is NC(=NO)c1cccc2c1ccn2CC(=O)O.
What is the InChIKey of 2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid?
The InChIKey is FDJWAFLJVMXQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-11(13-17)8-2-1-3-9-7(8)4-5-14(9)6-10(15)16/h1-5,17H,6H2,(H2,12,13)(H,15,16).
What are the key properties of 2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid?
2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid has a molecular weight of 233.23 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N'-hydroxycarbamimidoyl)indol-1-yl]acetic acid is sourced from PubChem (CID 173101260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).