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N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
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ChemBase ID:
172442
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Molecular Formular:
C27H33N5O2
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Molecular Mass:
459.58322
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Monoisotopic Mass:
459.26342532
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SMILES and InChIs
SMILES:
N1(C(=O)[C@H](NC(=O)c2ccc3c(c2)[nH]cc3)c2ccccc2)CCN(CC1)C1CCN(CC1)C
Canonical SMILES:
CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](c1ccccc1)NC(=O)c1ccc2c(c1)[nH]cc2
InChI:
InChI=1S/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/t25-/m1/s1
InChIKey:
VYNKVNDKAOGAAQ-RUZDIDTESA-N
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Cite this record
CBID:172442 http://www.chembase.cn/molecule-172442.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
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IUPAC Traditional name
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N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
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Synonyms
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N-[(1R)-2-[4-(1-Methyl-4-piperidinyl)-1-piperazinyl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
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LY 517717
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CAS 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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.753612
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.8178725
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LogD (pH = 7.4)
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0.3447085
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Log P
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2.075072
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Molar Refractivity
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134.6789 cm3
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Polarizability
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52.877842 Å3
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Polar Surface Area
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71.68 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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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
L486750
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An orally active factor Xa inhibitor; an anticoagulant. It is a candidate for use in venous thromboembolism prevention in major orthopedic surgery. |
PATENTS
PATENTS
PubChem Patent
Google Patent