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15849-58-8 molecular structure
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3-[3-(4-methoxyphenyl)oxirane-2-carbonyl]-1H-indole

ChemBase ID: 234426
Molecular Formular: C18H15NO3
Molecular Mass: 293.3166
Monoisotopic Mass: 293.10519335
SMILES and InChIs

SMILES:
C1(OC1c1ccc(cc1)OC)C(=O)c1c[nH]c2c1cccc2
Canonical SMILES:
COc1ccc(cc1)C1OC1C(=O)c1c[nH]c2c1cccc2
InChI:
InChI=1S/C18H15NO3/c1-21-12-8-6-11(7-9-12)17-18(22-17)16(20)14-10-19-15-5-3-2-4-13(14)15/h2-10,17-19H,1H3
InChIKey:
XZMVEPJDUNOSJR-UHFFFAOYSA-N

Cite this record

CBID:234426 http://www.chembase.cn/molecule-234426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[3-(4-methoxyphenyl)oxirane-2-carbonyl]-1H-indole
IUPAC Traditional name
3-[3-(4-methoxyphenyl)oxirane-2-carbonyl]-1H-indole
Synonyms
1H-indol-3-yl[3-(4-methoxyphenyl)oxiran-2-yl]methanone
CAS Number
15849-58-8
MDL Number
MFCD04638809
PubChem SID
164290336
PubChem CID
4404984

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-09481 external link Add to cart Please log in.
Data Source Data ID
PubChem 4404984 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.970519  H Acceptors
H Donor LogD (pH = 5.5) 3.122534 
LogD (pH = 7.4) 3.1225328  Log P 3.122534 
Molar Refractivity 82.523 cm3 Polarizability 33.194683 Å3
Polar Surface Area 54.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.423 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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