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3-[3-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

ChemBase ID: 321824
Molecular Formular: C19H28N4O
Molecular Mass: 328.45182
Monoisotopic Mass: 328.22631154
SMILES and InChIs

SMILES:
n1(cc(c2c1cccc2)CNCC1N(CCC1)CC)CCC(=O)N
Canonical SMILES:
CCN1CCCC1CNCc1cn(c2c1cccc2)CCC(=O)N
InChI:
InChI=1S/C19H28N4O/c1-2-22-10-5-6-16(22)13-21-12-15-14-23(11-9-19(20)24)18-8-4-3-7-17(15)18/h3-4,7-8,14,16,21H,2,5-6,9-13H2,1H3,(H2,20,24)
InChIKey:
PHERHRYNCCPLHH-UHFFFAOYSA-N

Cite this record

CBID:321824 http://www.chembase.cn/molecule-321824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[3-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide
IUPAC Traditional name
3-[3-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methyl)indol-1-yl]propanamide
Synonyms
3-[3-({[(1-ethylpyrrolidin-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11201880 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.568985  H Acceptors
H Donor LogD (pH = 5.5) -3.3181274 
LogD (pH = 7.4) -1.0044074  Log P 1.6031032 
Molar Refractivity 97.8743 cm3 Polarizability 39.35666 Å3
Polar Surface Area 63.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.41  LOG S -3.65 
Polar Surface Area 63.29 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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