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2-methyl-6-(2-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine

ChemBase ID: 410340
Molecular Formular: C27H30N4S
Molecular Mass: 442.6189
Monoisotopic Mass: 442.21911798
SMILES and InChIs

SMILES:
c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1sc(cc1)CN1CCCC1
Canonical SMILES:
Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(s1)CN1CCCC1
InChI:
InChI=1S/C27H30N4S/c1-19-7-6-10-25(28-19)27-26-23(22-8-2-3-9-24(22)29-26)13-16-31(27)18-21-12-11-20(32-21)17-30-14-4-5-15-30/h2-3,6-12,27,29H,4-5,13-18H2,1H3
InChIKey:
HLGPKDZZTCJXGI-UHFFFAOYSA-N

Cite this record

CBID:410340 http://www.chembase.cn/molecule-410340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-6-(2-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
IUPAC Traditional name
2-methyl-6-(2-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
Synonyms
1-(6-methyl-2-pyridinyl)-2-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

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)
Molar Refractivity 132.5149 cm3 Polarizability 52.378906 Å3
Polar Surface Area 35.16 Å2 Rotatable Bonds
Lipinski's Rule of Five false  Acid pKa 16.23755 
H Acceptors H Donor
LogD (pH = 5.5) 1.6556138  LogD (pH = 7.4) 3.3819153 
Log P 5.0218816 
Polar Surface Area 35.16 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 4.69  LOG S -5.56 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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