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1060814-24-5 molecular structure
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3-{2-[(1H-indol-3-yl)methyl]piperazin-1-yl}propanoic acid

ChemBase ID: 815316
Molecular Formular: C16H21N3O2
Molecular Mass: 287.35684
Monoisotopic Mass: 287.16337693
SMILES and InChIs

SMILES:
C(=O)(CCN1C(CNCC1)Cc1c[nH]c2c1cccc2)O
Canonical SMILES:
OC(=O)CCN1CCNCC1Cc1c[nH]c2c1cccc2
InChI:
InChI=1S/C16H21N3O2/c20-16(21)5-7-19-8-6-17-11-13(19)9-12-10-18-15-4-2-1-3-14(12)15/h1-4,10,13,17-18H,5-9,11H2,(H,20,21)
InChIKey:
MZBKXWUQVDWXAT-UHFFFAOYSA-N

Cite this record

CBID:815316 http://www.chembase.cn/molecule-815316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[(1H-indol-3-yl)methyl]piperazin-1-yl}propanoic acid
IUPAC Traditional name
3-[2-(1H-indol-3-ylmethyl)piperazin-1-yl]propanoic acid
Synonyms
3-(2-((1H-indol-3-yl)methyl)piperazin-1-yl)propanoic acid
CAS Number
1060814-24-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37579 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.717122  H Acceptors
H Donor LogD (pH = 5.5) -1.2880688 
LogD (pH = 7.4) -1.1057608  Log P -1.1086819 
Molar Refractivity 81.6518 cm3 Polarizability 33.026367 Å3
Polar Surface Area 68.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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