2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid

C16H21N3O4 — CID 71683435

IUPAC2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid
SMILESCCC(NCC(O)Cn1cc(/C=N/O)c2ccccc21)C(=O)O
InChIInChI=1S/C16H21N3O4/c1-2-14(16(21)22)17-8-12(20)10-19-9-11(7-18-23)13-5-3-4-6-15(13)19/h3-7,9,12,14,17,20,23H,2,8,10H2,1H3,(H,21,22)/b18-7+
InChIKeyATQJFHMIOYUAQT-CNHKJKLMSA-N
MW319.36 g/mol
LogP1.26
Rot. Bonds8

About 2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid

2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid (PubChem CID 71683435) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid
PubChem CID71683435
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid
SMILESCCC(NCC(O)Cn1cc(/C=N/O)c2ccccc21)C(=O)O
InChIInChI=1S/C16H21N3O4/c1-2-14(16(21)22)17-8-12(20)10-19-9-11(7-18-23)13-5-3-4-6-15(13)19/h3-7,9,12,14,17,20,23H,2,8,10H2,1H3,(H,21,22)/b18-7+
InChIKeyATQJFHMIOYUAQT-CNHKJKLMSA-N
XLogP1.26
TPSA107.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(Z)-hydroxyiminomethyl]indol-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 18590376
N-(4-chlorophenyl)-N-[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]methanesulfonamide
CID 18590164
1-(methylamino)-3-(3-phenylindol-1-yl)propan-2-ol
CID 91261190
2-[3-(hydroxyiminomethyl)indol-1-yl]-N-(2-methylphenyl)acetamide
CID 154701184
N-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 40542324
[(2S)-2-hydroxy-3-[3-[(E)-3-oxo-3-phenylprop-1-enyl]indol-1-yl]propyl]-dipropylazanium
CID 7103742
methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate
CID 40542272
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]hydroxylamine
CID 3972019
2-[3-(hydroxyiminomethyl)indol-1-yl]-1-morpholin-4-ylethanone
CID 662696
2-acetamido-3-(3-methylindol-1-yl)propanoic acid
CID 64581102
4-[(1-ethylindol-3-yl)methylideneamino]benzoic acid
CID 23476815

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid?
The IUPAC name of 2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid (CID 71683435) is 2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid is CCC(NCC(O)Cn1cc(/C=N/O)c2ccccc21)C(=O)O.
What is the InChIKey of 2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid?
The InChIKey is ATQJFHMIOYUAQT-CNHKJKLMSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-14(16(21)22)17-8-12(20)10-19-9-11(7-18-23)13-5-3-4-6-15(13)19/h3-7,9,12,14,17,20,23H,2,8,10H2,1H3,(H,21,22)/b18-7+.
What are the key properties of 2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid?
2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid has a molecular weight of 319.36 g/mol, XLogP of 1.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]indol-1-yl]propyl]amino]butanoic acid is sourced from PubChem (CID 71683435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).