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17403-09-7 molecular structure
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3-(piperidin-4-yl)-1H-indole

ChemBase ID: 10231
Molecular Formular: C13H16N2
Molecular Mass: 200.27954
Monoisotopic Mass: 200.13134852
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c[nH]2)C1CCNCC1
Canonical SMILES:
N1CCC(CC1)c1c[nH]c2c1cccc2
InChI:
InChI=1S/C13H16N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-4,9-10,14-15H,5-8H2
InChIKey:
KAIRZPVWWIMPFT-UHFFFAOYSA-N

Cite this record

CBID:10231 http://www.chembase.cn/molecule-10231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(piperidin-4-yl)-1H-indole
IUPAC Traditional name
3-(piperidin-4-yl)-1H-indole
Synonyms
4-(1H-Indol-3-yl)piperidine
3-(Piperidin-4-yl)-1H-indole
3-piperidin-4-yl-1H-indole
CAS Number
17403-09-7
MDL Number
MFCD01764670
PubChem SID
160973538
PubChem CID
702235

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.13288  H Acceptors
H Donor LogD (pH = 5.5) -1.0433856 
LogD (pH = 7.4) -0.36301512  Log P 2.1770728 
Molar Refractivity 62.5655 cm3 Polarizability 25.562231 Å3
Polar Surface Area 27.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
219 - 221°C expand Show data source
223-224°C expand Show data source
223-227°C expand Show data source
Hydrophobicity(logP)
2.333 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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