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3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-N-(3-nitropyridin-2-yl)-1H-indol-5-amine
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ChemBase ID:
154754
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Molecular Formular:
C19H21N5O2
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Molecular Mass:
351.40234
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Monoisotopic Mass:
351.16952494
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SMILES and InChIs
SMILES:
CN1CCC[C@@H]1Cc1c[nH]c2c1cc(cc2)Nc1c(cccn1)[N+](=O)[O-]
Canonical SMILES:
CN1CCC[C@@H]1Cc1c[nH]c2c1cc(cc2)Nc1ncccc1[N+](=O)[O-]
InChI:
InChI=1S/C19H21N5O2/c1-23-9-3-4-15(23)10-13-12-21-17-7-6-14(11-16(13)17)22-19-18(24(25)26)5-2-8-20-19/h2,5-8,11-12,15,21H,3-4,9-10H2,1H3,(H,20,22)/t15-/m1/s1
InChIKey:
YPFIYPNOWVPAPR-OAHLLOKOSA-N
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Cite this record
CBID:154754 http://www.chembase.cn/molecule-154754.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-N-(3-nitropyridin-2-yl)-1H-indol-5-amine
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IUPAC Traditional name
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3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-N-(3-nitropyridin-2-yl)-1H-indol-5-amine
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Synonyms
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3-(N-Methylpyrrolidin-2R-ylmethyl)-5-(3-nitropyrid-2- yl)amino-1H-indole
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3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-N-(3-nitro-2-p yridinyl)-1H-indol-5-amine
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CP-135807
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3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine
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(R)-3-[(1-Methyl-2-pyrrolidinyl)methyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine
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CP 135807
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CP-135807
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.659166
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.3890052
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LogD (pH = 7.4)
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2.4693773
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Log P
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4.8243256
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Molar Refractivity
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101.6209 cm3
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Polarizability
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38.9871 Å3
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Polar Surface Area
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89.77 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
TRC
Sigma Aldrich -
PZ0121
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Biochem/physiol Actions CP-135807 is a selective 5-HT1D agonist. Legal Information Sold for research purposes under agreement from Pfizer Inc. |
PATENTS
PATENTS
PubChem Patent
Google Patent