3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid

C13H14N4O3 — CID 67645669

IUPAC3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid
SMILESN/C(=N\CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C13H14N4O3/c14-13(15-6-5-11(18)19)17-12(20)10-7-8-3-1-2-4-9(8)16-10/h1-4,7,16H,5-6H2,(H,18,19)(H3,14,15,17,20)
InChIKeyLTRDLEYKWPFXTF-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.69
Rot. Bonds4

About 3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid

3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid (PubChem CID 67645669) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid.

Molecular Properties

Compound Name3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid
PubChem CID67645669
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid
SMILESN/C(=N\CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C13H14N4O3/c14-13(15-6-5-11(18)19)17-12(20)10-7-8-3-1-2-4-9(8)16-10/h1-4,7,16H,5-6H2,(H,18,19)(H3,14,15,17,20)
InChIKeyLTRDLEYKWPFXTF-UHFFFAOYSA-N
XLogP0.69
TPSA120.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide
CID 67645013
N-[N'-(2-phenylethyl)carbamimidoyl]-1H-indole-2-carboxamide
CID 70215864
N-(N'-propylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213587
N-[N'-(3-aminopropyl)carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216346
N-(N'-benzylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 22097838
N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 22097779
N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216341
tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride
CID 70216919
N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 42625306
(1H-indole-2-carbonylamino)thiourea
CID 15483527
N-(N-bromo-N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 22097827
5-amino-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215186

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid?
The IUPAC name of 3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid (CID 67645669) is 3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid.
What is the SMILES notation for 3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid?
The canonical SMILES for 3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid is N/C(=N\CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of 3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid?
The InChIKey is LTRDLEYKWPFXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c14-13(15-6-5-11(18)19)17-12(20)10-7-8-3-1-2-4-9(8)16-10/h1-4,7,16H,5-6H2,(H,18,19)(H3,14,15,17,20).
What are the key properties of 3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid?
3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.69, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid is sourced from PubChem (CID 67645669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).