Home > Compound List > Compound details
1015846-77-1 molecular structure
click picture or here to close

1,3,7-trimethyl-1H-indole-2-carboxylic acid

ChemBase ID: 34092
Molecular Formular: C12H13NO2
Molecular Mass: 203.23712
Monoisotopic Mass: 203.09462866
SMILES and InChIs

SMILES:
n1(c(c(c2c1c(ccc2)C)C)C(=O)O)C
Canonical SMILES:
OC(=O)c1c(C)c2c(n1C)c(C)ccc2
InChI:
InChI=1S/C12H13NO2/c1-7-5-4-6-9-8(2)11(12(14)15)13(3)10(7)9/h4-6H,1-3H3,(H,14,15)
InChIKey:
QDDROSFAMVNTTI-UHFFFAOYSA-N

Cite this record

CBID:34092 http://www.chembase.cn/molecule-34092.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,7-trimethyl-1H-indole-2-carboxylic acid
IUPAC Traditional name
1,3,7-trimethylindole-2-carboxylic acid
Synonyms
1,3,7-Trimethyl-1H-indole-2-carboxylic acid
CAS Number
1015846-77-1
MDL Number
MFCD09971315
PubChem SID
160997399
PubChem CID
25219419

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219419 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2538128  H Acceptors
H Donor LogD (pH = 5.5) 0.67351794 
LogD (pH = 7.4) -0.5353705  Log P 2.9001107 
Molar Refractivity 59.2573 cm3 Polarizability 23.158579 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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