3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid

C12H13NO5 — CID 171877907

IUPAC3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1cccc2c1NC(=O)C2
InChIInChI=1S/C12H13NO5/c14-8(5-10(16)17)12(18)7-3-1-2-6-4-9(15)13-11(6)7/h1-3,8,12,14,18H,4-5H2,(H,13,15)(H,16,17)
InChIKeyPXEKFCUSWWVYPO-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.05
Rot. Bonds4

About 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid

3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid (PubChem CID 171877907) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid
PubChem CID171877907
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1cccc2c1NC(=O)C2
InChIInChI=1S/C12H13NO5/c14-8(5-10(16)17)12(18)7-3-1-2-6-4-9(15)13-11(6)7/h1-3,8,12,14,18H,4-5H2,(H,13,15)(H,16,17)
InChIKeyPXEKFCUSWWVYPO-UHFFFAOYSA-N
XLogP0.05
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-amino-1,2-dihydroxybutyl)-1,3-dihydroindol-2-one
CID 171881489
3-cyclopropyl-3-(2-oxo-1,3-dihydroindol-7-yl)propanoic acid
CID 117364721
S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate
CID 170822166
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
1,3-dihydroindol-2-one;2-hydroxybutanedioic acid
CID 66903255
2-oxo-2-(2-oxo-1,3-dihydroindol-7-yl)acetic acid
CID 117293086
4-(2,3-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171877250
3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid
CID 171877823
4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877208
7-(2-hydroxypropan-2-yl)-1,3-dihydroindol-2-one
CID 117282362
4-(2-ethenylphenyl)-3,4-dihydroxybutanoic acid
CID 171877228
4-(2,3-dioxo-1H-indol-7-yl)-3,4-dihydroxybutanamide
CID 171899954

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid (CID 171877907) is 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid is O=C(O)CC(O)C(O)c1cccc2c1NC(=O)C2.
What is the InChIKey of 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid?
The InChIKey is PXEKFCUSWWVYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-8(5-10(16)17)12(18)7-3-1-2-6-4-9(15)13-11(6)7/h1-3,8,12,14,18H,4-5H2,(H,13,15)(H,16,17).
What are the key properties of 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid?
3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.05, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid is sourced from PubChem (CID 171877907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).