Home > Compound List > Compound details
77140-48-8 molecular structure
click picture or here to close

methyl 4-hydroxy-1H-indole-6-carboxylate

ChemBase ID: 294483
Molecular Formular: C10H9NO3
Molecular Mass: 191.18336
Monoisotopic Mass: 191.05824315
SMILES and InChIs

SMILES:
O=C(c1cc2c(c(O)c1)cc[nH]2)OC
Canonical SMILES:
COC(=O)c1cc(O)c2c(c1)[nH]cc2
InChI:
InChI=1S/C10H9NO3/c1-14-10(13)6-4-8-7(2-3-11-8)9(12)5-6/h2-5,11-12H,1H3
InChIKey:
YCLHTEHHXRJHKC-UHFFFAOYSA-N

Cite this record

CBID:294483 http://www.chembase.cn/molecule-294483.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-hydroxy-1H-indole-6-carboxylate
IUPAC Traditional name
methyl 4-hydroxy-1H-indole-6-carboxylate
Synonyms
Methyl 4-hydroxy-1H-indole-6-carboxylate
CAS Number
77140-48-8
MDL Number
MFCD04973985
PubChem SID
180680014
PubChem CID
13644880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13644880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.645282  H Acceptors
H Donor LogD (pH = 5.5) 1.771611 
LogD (pH = 7.4) 1.7480849  Log P 1.7719195 
Molar Refractivity 51.1507 cm3 Polarizability 20.559048 Å3
Polar Surface Area 62.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle