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MFCD09702241 molecular structure
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2-amino-5-(1H-indol-3-ylmethyl)-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide

ChemBase ID: 280230
Molecular Formular: C14H14N4O2
Molecular Mass: 270.28656
Monoisotopic Mass: 270.11167571
SMILES and InChIs

SMILES:
C1(=C(NC(C1=O)Cc1c[nH]c2c1cccc2)N)C(=O)N
Canonical SMILES:
NC1=C(C(=O)N)C(=O)C(N1)Cc1c[nH]c2c1cccc2
InChI:
InChI=1S/C14H14N4O2/c15-13-11(14(16)20)12(19)10(18-13)5-7-6-17-9-4-2-1-3-8(7)9/h1-4,6,10,17-18H,5,15H2,(H2,16,20)
InChIKey:
FPIFZVBAGIYARD-UHFFFAOYSA-N

Cite this record

CBID:280230 http://www.chembase.cn/molecule-280230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-(1H-indol-3-ylmethyl)-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide
IUPAC Traditional name
2-amino-5-(1H-indol-3-ylmethyl)-4-oxo-1,5-dihydropyrrole-3-carboxamide
Synonyms
2-amino-5-(1H-indol-3-ylmethyl)-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxamide
MDL Number
MFCD09702241
PubChem SID
180665761
PubChem CID
16228880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87320 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.053166  H Acceptors
H Donor LogD (pH = 5.5) -0.96661764 
LogD (pH = 7.4) -2.4264357  Log P 0.5139426 
Molar Refractivity 83.7251 cm3 Polarizability 29.157196 Å3
Polar Surface Area 114.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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