Home > Compound List > Compound details
25177-65-5 molecular structure
click picture or here to close

6-(1H-indol-3-yl)hexanoic acid

ChemBase ID: 245713
Molecular Formular: C14H17NO2
Molecular Mass: 231.29028
Monoisotopic Mass: 231.12592879
SMILES and InChIs

SMILES:
[nH]1cc(c2c1cccc2)CCCCCC(=O)O
Canonical SMILES:
OC(=O)CCCCCc1c[nH]c2c1cccc2
InChI:
InChI=1S/C14H17NO2/c16-14(17)9-3-1-2-6-11-10-15-13-8-5-4-7-12(11)13/h4-5,7-8,10,15H,1-3,6,9H2,(H,16,17)
InChIKey:
MDAWQYLSKUSBQG-UHFFFAOYSA-N

Cite this record

CBID:245713 http://www.chembase.cn/molecule-245713.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(1H-indol-3-yl)hexanoic acid
IUPAC Traditional name
6-(1H-indol-3-yl)hexanoic acid
Synonyms
6-(1H-indol-3-yl)hexanoic acid
CAS Number
25177-65-5
MDL Number
MFCD00661577
PubChem SID
164301623
PubChem CID
4672789

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12377 external link Add to cart Please log in.
Data Source Data ID
PubChem 4672789 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8441715  H Acceptors
H Donor LogD (pH = 5.5) 2.746107 
LogD (pH = 7.4) 0.97485244  Log P 3.4880307 
Molar Refractivity 66.8561 cm3 Polarizability 27.025684 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.33 expand Show data source
Purity
95% 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