3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid

C13H13NO6 — CID 171864883

IUPAC3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid
SMILESCOC(=O)C(O)C(O)c1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C13H13NO6/c1-20-13(19)11(16)10(15)8-6-4-2-3-5-7(6)14-9(8)12(17)18/h2-5,10-11,14-16H,1H3,(H,17,18)
InChIKeyQMTNKAPNAPKKOU-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.43
Rot. Bonds4

About 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid

3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid (PubChem CID 171864883) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid
PubChem CID171864883
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid
SMILESCOC(=O)C(O)C(O)c1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C13H13NO6/c1-20-13(19)11(16)10(15)8-6-4-2-3-5-7(6)14-9(8)12(17)18/h2-5,10-11,14-16H,1H3,(H,17,18)
InChIKeyQMTNKAPNAPKKOU-UHFFFAOYSA-N
XLogP0.43
TPSA119.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
CID 170824785
methyl 3-(9H-carbazol-3-yl)-2,3-dihydroxypropanoate
CID 171865046
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid
CID 170832944
3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
CID 171892838
3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid
CID 54302690
3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid
CID 141443391
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
methyl (2R)-2-(2-phenyl-1H-indol-3-yl)propanoate
CID 146165176
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-1H-indole-2-carboxylic acid
CID 171887462
methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 171206867
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
methyl 2-(9H-carbazol-3-yl)-2-hydroxyacetate
CID 117390881

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid (CID 171864883) is 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid is COC(=O)C(O)C(O)c1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid?
The InChIKey is QMTNKAPNAPKKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-20-13(19)11(16)10(15)8-6-4-2-3-5-7(6)14-9(8)12(17)18/h2-5,10-11,14-16H,1H3,(H,17,18).
What are the key properties of 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid?
3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid has a molecular weight of 279.25 g/mol, XLogP of 0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171864883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).