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88089-28-5 | 1H-Indole-3-carboxaldehyde, 4-(3-oxo-1-butenyl)-
CAS No: 88089-28-5 Catalog No: AG008CPE MDL No:
Product Description
Catalog Number:
AG008CPE
Chemical Name:
1H-Indole-3-carboxaldehyde, 4-(3-oxo-1-butenyl)-
CAS Number:
88089-28-5
Molecular Formula:
C13H11NO2
Molecular Weight:
213.2319
IUPAC Name:
4-(3-oxobut-1-enyl)-1H-indole-3-carbaldehyde
InChI:
InChI=1S/C13H11NO2/c1-9(16)5-6-10-3-2-4-12-13(10)11(8-15)7-14-12/h2-8,14H,1H3
InChI Key:
PXFYMHVAOSANQC-UHFFFAOYSA-N
SMILES:
O=Cc1c[nH]c2c1c(ccc2)C=CC(=O)C
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.079g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
213.236g/mol
Monoisotopic Mass:
213.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
49.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.6
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