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7-methyl-3-(4-{1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)-1H-indole

ChemBase ID: 360313
Molecular Formular: C23H25N5
Molecular Mass: 371.4781
Monoisotopic Mass: 371.21099583
SMILES and InChIs

SMILES:
c1(c[nH]c2c1cccc2C)c1cc(C2CN(Cc3c(nc[nH]3)C)CC2)ccn1
Canonical SMILES:
Cc1nc[nH]c1CN1CCC(C1)c1ccnc(c1)c1c[nH]c2c1cccc2C
InChI:
InChI=1S/C23H25N5/c1-15-4-3-5-19-20(11-25-23(15)19)21-10-17(6-8-24-21)18-7-9-28(12-18)13-22-16(2)26-14-27-22/h3-6,8,10-11,14,18,25H,7,9,12-13H2,1-2H3,(H,26,27)
InChIKey:
QYTSPDYUBPSEHX-UHFFFAOYSA-N

Cite this record

CBID:360313 http://www.chembase.cn/molecule-360313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methyl-3-(4-{1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)-1H-indole
IUPAC Traditional name
7-methyl-3-(4-{1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)-1H-indole
Synonyms
7-methyl-3-(4-{1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)-1H-indole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.025613  H Acceptors
H Donor LogD (pH = 5.5) -0.07545105 
LogD (pH = 7.4) 1.7595322  Log P 3.1797047 
Molar Refractivity 112.8671 cm3 Polarizability 45.5666 Å3
Polar Surface Area 60.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.45  LOG S -3.85 
Polar Surface Area 60.6 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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