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149654-41-1 molecular structure
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(8R)-8-(dipropylamino)-3H,6H,7H,8H,9H-cyclohexa[e]indole-2-carbonitrile

ChemBase ID: 130070
Molecular Formular: C19H25N3
Molecular Mass: 295.4219
Monoisotopic Mass: 295.20484782
SMILES and InChIs

SMILES:
N#Cc1cc2c(ccc3c2C[C@H](N(CCC)CCC)CC3)[nH]1
Canonical SMILES:
CCCN([C@@H]1CCc2c(C1)c1cc([nH]c1cc2)C#N)CCC
InChI:
InChI=1S/C19H25N3/c1-3-9-22(10-4-2)16-7-5-14-6-8-19-18(17(14)12-16)11-15(13-20)21-19/h6,8,11,16,21H,3-5,7,9-10,12H2,1-2H3/t16-/m1/s1
InChIKey:
WDDZPZKGLZNGEH-MRXNPFEDSA-N

Cite this record

CBID:130070 http://www.chembase.cn/molecule-130070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8R)-8-(dipropylamino)-3H,6H,7H,8H,9H-cyclohexa[e]indole-2-carbonitrile
IUPAC Traditional name
(8R)-8-(dipropylamino)-3H,6H,7H,8H,9H-cyclohexa[e]indole-2-carbonitrile
Synonyms
U-92,016-A
CAS Number
149654-41-1
PubChem SID
162224355
PubChem CID
9904242
CHEMBL
71920
Chemspider ID
8079896
Wikipedia Title
U-92,016-A

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.050145  H Acceptors
H Donor LogD (pH = 5.5) 0.8857629 
LogD (pH = 7.4) 1.2069509  Log P 4.381048 
Molar Refractivity 92.1673 cm3 Polarizability 36.504925 Å3
Polar Surface Area 42.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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