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876881-48-0 molecular structure
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5-(1H-indol-1-ylmethyl)furan-2-carboxylic acid

ChemBase ID: 17327
Molecular Formular: C14H11NO3
Molecular Mass: 241.24204
Monoisotopic Mass: 241.07389322
SMILES and InChIs

SMILES:
c12n(Cc3oc(cc3)C(=O)O)ccc1cccc2
Canonical SMILES:
OC(=O)c1ccc(o1)Cn1ccc2c1cccc2
InChI:
InChI=1S/C14H11NO3/c16-14(17)13-6-5-11(18-13)9-15-8-7-10-3-1-2-4-12(10)15/h1-8H,9H2,(H,16,17)
InChIKey:
KXUPBSSWCTZYAC-UHFFFAOYSA-N

Cite this record

CBID:17327 http://www.chembase.cn/molecule-17327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(1H-indol-1-ylmethyl)furan-2-carboxylic acid
IUPAC Traditional name
5-(indol-1-ylmethyl)furan-2-carboxylic acid
Synonyms
5-Indol-1-ylmethyl-furan-2-carboxylic acid
5-(1H-indol-1-ylmethyl)-2-furoic acid
5-((1H-indol-1-yl)methyl)furan-2-carboxylic acid
CAS Number
876881-48-0
MDL Number
MFCD06752042
PubChem SID
160980634
PubChem CID
3160426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3160426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1453898  H Acceptors
H Donor LogD (pH = 5.5) 0.32956815 
LogD (pH = 7.4) -0.7965769  Log P 2.6579876 
Molar Refractivity 66.1784 cm3 Polarizability 26.078411 Å3
Polar Surface Area 55.37 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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