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1330166-13-6 molecular structure
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{2-[5-({3-[2-(dimethylamino)ethyl]-5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-2-yl}methyl)-1H-indol-3-yl]ethyl}dimethylamine

ChemBase ID: 159712
Molecular Formular: C30H41N5O2S
Molecular Mass: 535.74384
Monoisotopic Mass: 535.29809658
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(c[nH]2)CCN(C)C)Cc1c(c2c([nH]1)ccc(c2)CS(=O)(=O)N1CCCC1)CCN(C)C
Canonical SMILES:
CN(CCc1c(Cc2ccc3c(c2)c(CCN(C)C)c[nH]3)[nH]c2c1cc(cc2)CS(=O)(=O)N1CCCC1)C
InChI:
InChI=1S/C30H41N5O2S/c1-33(2)15-11-24-20-31-28-9-7-22(17-26(24)28)19-30-25(12-16-34(3)4)27-18-23(8-10-29(27)32-30)21-38(36,37)35-13-5-6-14-35/h7-10,17-18,20,31-32H,5-6,11-16,19,21H2,1-4H3
InChIKey:
VDRAYCJVAGIHOY-UHFFFAOYSA-N

Cite this record

CBID:159712 http://www.chembase.cn/molecule-159712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[5-({3-[2-(dimethylamino)ethyl]-5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-2-yl}methyl)-1H-indol-3-yl]ethyl}dimethylamine
IUPAC Traditional name
{2-[5-({3-[2-(dimethylamino)ethyl]-5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-2-yl}methyl)-1H-indol-3-yl]ethyl}dimethylamine
Synonyms
3-[2-(Dimethylamino)ethyl]-2-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1H-indole-5-methylsulfonylpyrrolidine
2-[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl]-N,N-dimethyl-5-[(1-pyrrolidinylsulfonyl)methyl]-1H-indole-3-ethanamine
Almotriptan Dimer Impurity
CAS Number
1330166-13-6
PubChem SID
162253847
PubChem CID
71313109

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A575215 external link Add to cart
PubChem 71313109 external link
Data Source Data ID Price
TRC
A575215 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313109 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.604921  H Acceptors
H Donor LogD (pH = 5.5) -3.0719676 
LogD (pH = 7.4) -0.5331111  Log P 3.70809 
Molar Refractivity 158.6748 cm3 Polarizability 63.559494 Å3
Polar Surface Area 75.44 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A575215 external link
Almotriptan (A575200) impurity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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