disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate

C14H12N2Na2O6 — CID 102484724

IUPACdisodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate
SMILESO=C(O)/C(C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)[O-])=N/[O-].[Na+].[Na+]
InChIInChI=1S/C14H14N2O6.2Na/c17-12(18)11(16-22)6-14(21,13(19)20)5-8-7-15-10-4-2-1-3-9(8)10;;/h1-4,7,15,21-22H,5-6H2,(H,17,18)(H,19,20);;/q;2*+1/p-2/b16-11+;;/t14-;;/m1../s1
InChIKeyGIUKICVFOBDFDR-VVHUBMMXSA-L
MW350.24 g/mol
LogP-6.39
Rot. Bonds6

About disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate

disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate (PubChem CID 102484724) has the molecular formula C14H12N2Na2O6 and a molecular weight of 350.24 g/mol. Its IUPAC name is disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate.

Molecular Properties

Compound Namedisodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate
PubChem CID102484724
Molecular FormulaC14H12N2Na2O6
Molecular Weight350.24 g/mol
Exact Mass350.05
IUPAC Namedisodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate
SMILESO=C(O)/C(C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)[O-])=N/[O-].[Na+].[Na+]
InChIInChI=1S/C14H14N2O6.2Na/c17-12(18)11(16-22)6-14(21,13(19)20)5-8-7-15-10-4-2-1-3-9(8)10;;/h1-4,7,15,21-22H,5-6H2,(H,17,18)(H,19,20);;/q;2*+1/p-2/b16-11+;;/t14-;;/m1../s1
InChIKeyGIUKICVFOBDFDR-VVHUBMMXSA-L
XLogP-6.39
TPSA148.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 5-6.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid
CID 10173410
(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234
diazanium;5-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate
CID 141071157
CID 87710053
CID 87710053
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid
CID 58835525
bis(3-(1H-indol-3-yl)-2-oxopropanoate);lead(2+)
CID 87710054
(2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid
CID 71514449
(2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 135070182
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418

Frequently Asked Questions

What is the IUPAC name of disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate?
The IUPAC name of disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate (CID 102484724) is disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate.
What is the SMILES notation for disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate?
The canonical SMILES for disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate is O=C(O)/C(C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)[O-])=N/[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate?
The InChIKey is GIUKICVFOBDFDR-VVHUBMMXSA-L. The full InChI is InChI=1S/C14H14N2O6.2Na/c17-12(18)11(16-22)6-14(21,13(19)20)5-8-7-15-10-4-2-1-3-9(8)10;;/h1-4,7,15,21-22H,5-6H2,(H,17,18)(H,19,20);;/q;2*+1/p-2/b16-11+;;/t14-;;/m1../s1.
What are the key properties of disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate?
disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate has a molecular weight of 350.24 g/mol, XLogP of -6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate is sourced from PubChem (CID 102484724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).