3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid

C14H15NO6 — CID 171878661

IUPAC3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid
SMILESCOC(=O)c1cc2ccc(C(O)C(O)CC(=O)O)cc2[nH]1
InChIInChI=1S/C14H15NO6/c1-21-14(20)10-4-7-2-3-8(5-9(7)15-10)13(19)11(16)6-12(17)18/h2-5,11,13,15-16,19H,6H2,1H3,(H,17,18)
InChIKeyNAQLSEPKWNLZAL-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.82
Rot. Bonds5

About 3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid

3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid (PubChem CID 171878661) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid
PubChem CID171878661
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Name3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid
SMILESCOC(=O)c1cc2ccc(C(O)C(O)CC(=O)O)cc2[nH]1
InChIInChI=1S/C14H15NO6/c1-21-14(20)10-4-7-2-3-8(5-9(7)15-10)13(19)11(16)6-12(17)18/h2-5,11,13,15-16,19H,6H2,1H3,(H,17,18)
InChIKeyNAQLSEPKWNLZAL-UHFFFAOYSA-N
XLogP0.82
TPSA119.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate
CID 170820894
4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878228
6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
CID 171883879
ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
CID 171856940
methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
CID 171895762
methyl 6-(methoxymethoxy)-1H-indole-2-carboxylate
CID 25148905
4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878356
4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878539
3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid
CID 169461056
methyl 6-(3-sulfanylprop-1-ynyl)-1H-indole-2-carboxylate
CID 169487509
(6-fluoro-1H-indol-2-yl)methanol;methyl 6-fluoro-1H-indole-2-carboxylate
CID 165084433
methyl 5,6-dihydroxy-1H-indole-2-carboxylate
CID 22162548

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid (CID 171878661) is 3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid is COC(=O)c1cc2ccc(C(O)C(O)CC(=O)O)cc2[nH]1.
What is the InChIKey of 3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid?
The InChIKey is NAQLSEPKWNLZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-21-14(20)10-4-7-2-3-8(5-9(7)15-10)13(19)11(16)6-12(17)18/h2-5,11,13,15-16,19H,6H2,1H3,(H,17,18).
What are the key properties of 3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid?
3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid has a molecular weight of 293.28 g/mol, XLogP of 0.82, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid is sourced from PubChem (CID 171878661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).