methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate

C13H15NO4 — CID 171895762

IUPACmethyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C13H15NO4/c1-18-12(16)7-11(15)13(17)9-3-2-8-4-5-14-10(8)6-9/h2-6,11,13-15,17H,7H2,1H3
InChIKeyRFOQDCPWSADVGF-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.13
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate

methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate (PubChem CID 171895762) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
PubChem CID171895762
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C13H15NO4/c1-18-12(16)7-11(15)13(17)9-3-2-8-4-5-14-10(8)6-9/h2-6,11,13-15,17H,7H2,1H3
InChIKeyRFOQDCPWSADVGF-UHFFFAOYSA-N
XLogP1.13
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride
CID 171241467
methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate
CID 171896381
3-amino-1-(1H-indol-6-yl)propane-1,2-diol
CID 170828204
4-chloro-1-(1H-indol-6-yl)butane-1,2-diol
CID 171893972
ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate
CID 171225204
methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate
CID 171895820
methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate
CID 171896430
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate
CID 171895821
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171896182
methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171895535

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate (CID 171895762) is methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate is COC(=O)CC(O)C(O)c1ccc2cc[nH]c2c1.
What is the InChIKey of methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate?
The InChIKey is RFOQDCPWSADVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-12(16)7-11(15)13(17)9-3-2-8-4-5-14-10(8)6-9/h2-6,11,13-15,17H,7H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate?
methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate has a molecular weight of 249.27 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate is sourced from PubChem (CID 171895762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).