2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid

C13H13NO6 — CID 170824941

IUPAC2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid
SMILESCOC(=O)c1c[nH]c2ccc(C(O)C(O)C(=O)O)cc12
InChIInChI=1S/C13H13NO6/c1-20-13(19)8-5-14-9-3-2-6(4-7(8)9)10(15)11(16)12(17)18/h2-5,10-11,14-16H,1H3,(H,17,18)
InChIKeyMQYYLFNGSLUCOL-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.43
Rot. Bonds4

About 2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid

2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid (PubChem CID 170824941) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid
PubChem CID170824941
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid
SMILESCOC(=O)c1c[nH]c2ccc(C(O)C(O)C(=O)O)cc12
InChIInChI=1S/C13H13NO6/c1-20-13(19)8-5-14-9-3-2-6(4-7(8)9)10(15)11(16)12(17)18/h2-5,10-11,14-16H,1H3,(H,17,18)
InChIKeyMQYYLFNGSLUCOL-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

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Related Compounds

methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate
CID 171880450
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
methyl 5-methylsulfanyl-1H-indole-3-carboxylate
CID 89470406
methyl 5-(3-hydroxycyclobutyl)-1H-indole-3-carboxylate
CID 168986739
5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid
CID 170832942
methyl 5-ethylsulfonyl-1H-indole-3-carboxylate
CID 83984813
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
methyl 5-(4-hydroxy-2-methylphenyl)-1H-indole-3-carboxylate
CID 57443275
methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171868834
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate
CID 170489633
2-(3-bromo-1H-indol-5-yl)-2-hydroxyacetic acid
CID 117428151

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid?
The IUPAC name of 2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid (CID 170824941) is 2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid.
What is the SMILES notation for 2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid?
The canonical SMILES for 2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid is COC(=O)c1c[nH]c2ccc(C(O)C(O)C(=O)O)cc12.
What is the InChIKey of 2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid?
The InChIKey is MQYYLFNGSLUCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-20-13(19)8-5-14-9-3-2-6(4-7(8)9)10(15)11(16)12(17)18/h2-5,10-11,14-16H,1H3,(H,17,18).
What are the key properties of 2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid?
2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic 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 2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid is sourced from PubChem (CID 170824941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).