2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid

C15H15NO5 — CID 59215234

IUPAC2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
SMILESCC(=O)C(=O)CC(O)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H15NO5/c1-9(17)13(18)7-15(21,14(19)20)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,16,21H,6-7H2,1H3,(H,19,20)
InChIKeyFGIKUKGQHALKAK-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.07
Rot. Bonds6

About 2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid

2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid (PubChem CID 59215234) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
PubChem CID59215234
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
SMILESCC(=O)C(=O)CC(O)(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H15NO5/c1-9(17)13(18)7-15(21,14(19)20)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,16,21H,6-7H2,1H3,(H,19,20)
InChIKeyFGIKUKGQHALKAK-UHFFFAOYSA-N
XLogP1.07
TPSA107.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid
CID 58835525
(2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid
CID 10173410
disodium;(2R,4E)-2,5-dihydroxy-2-(1H-indol-3-ylmethyl)-4-oxidoimino-5-oxopentanoate
CID 102484724
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
CID 87710053
CID 87710053
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
CID 131861754
(2R)-2-amino-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 70101978
2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid
CID 10313865

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid?
The IUPAC name of 2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid (CID 59215234) is 2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid.
What is the SMILES notation for 2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid?
The canonical SMILES for 2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid is CC(=O)C(=O)CC(O)(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid?
The InChIKey is FGIKUKGQHALKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-9(17)13(18)7-15(21,14(19)20)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,16,21H,6-7H2,1H3,(H,19,20).
What are the key properties of 2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid?
2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid is sourced from PubChem (CID 59215234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).