methyl 5,6-dihydroxy-1H-indole-2-carboxylate

C10H9NO4 — CID 22162548

IUPACmethyl 5,6-dihydroxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(O)c(O)cc2[nH]1
InChIInChI=1S/C10H9NO4/c1-15-10(14)7-2-5-3-8(12)9(13)4-6(5)11-7/h2-4,11-13H,1H3
InChIKeyLMQPTBZVHDIVKT-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.37
Rot. Bonds1

About methyl 5,6-dihydroxy-1H-indole-2-carboxylate

methyl 5,6-dihydroxy-1H-indole-2-carboxylate (PubChem CID 22162548) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is methyl 5,6-dihydroxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-dihydroxy-1H-indole-2-carboxylate
PubChem CID22162548
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Namemethyl 5,6-dihydroxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(O)c(O)cc2[nH]1
InChIInChI=1S/C10H9NO4/c1-15-10(14)7-2-5-3-8(12)9(13)4-6(5)11-7/h2-4,11-13H,1H3
InChIKeyLMQPTBZVHDIVKT-UHFFFAOYSA-N
XLogP1.37
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 5,6-dimethyl-1H-indole-2-carboxylate
CID 10867407
methyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate
CID 168814856
methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate
CID 16726758
methyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-7-carboxylate
CID 16768515
(6-hydroxy-1H-indol-5-yl) 5,6-dihydroxy-1H-indole-2-carboxylate
CID 67813663
(5-hydroxy-1H-indol-6-yl) 5,6-dihydroxy-1H-indole-2-carboxylate
CID 56608634
methyl 5-methylsulfanyl-1H-indole-2-carboxylate
CID 145163605
5-fluoro-6-methyl-1H-indole-2-carboxylic acid;methyl 5-fluoro-6-methyl-1H-indole-2-carboxylate
CID 160768064
methyl 7-hydroxy-1H-indole-2-carboxylate
CID 13089718
(2-methoxycarbonyl-1H-indol-5-yl)boronic acid
CID 21014347
methyl 5-formamido-1H-indole-2-carboxylate
CID 91809592
methyl 6-(methoxymethoxy)-1H-indole-2-carboxylate
CID 25148905

Frequently Asked Questions

What is the IUPAC name of methyl 5,6-dihydroxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 5,6-dihydroxy-1H-indole-2-carboxylate (CID 22162548) is methyl 5,6-dihydroxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5,6-dihydroxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5,6-dihydroxy-1H-indole-2-carboxylate is COC(=O)c1cc2cc(O)c(O)cc2[nH]1.
What is the InChIKey of methyl 5,6-dihydroxy-1H-indole-2-carboxylate?
The InChIKey is LMQPTBZVHDIVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-10(14)7-2-5-3-8(12)9(13)4-6(5)11-7/h2-4,11-13H,1H3.
What are the key properties of methyl 5,6-dihydroxy-1H-indole-2-carboxylate?
methyl 5,6-dihydroxy-1H-indole-2-carboxylate has a molecular weight of 207.19 g/mol, XLogP of 1.37, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-dihydroxy-1H-indole-2-carboxylate is sourced from PubChem (CID 22162548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).