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85391-99-7 | Propanedioic acid,2-(acetylamino)-2-[[5-(phenylmethoxy)-1H-indol-3-yl]methyl]-
CAS No: 85391-99-7 Catalog No: AG004TMH MDL No:
Product Description
Catalog Number:
AG004TMH
Chemical Name:
Propanedioic acid,2-(acetylamino)-2-[[5-(phenylmethoxy)-1H-indol-3-yl]methyl]-
CAS Number:
85391-99-7
Molecular Formula:
C21H20N2O6
Molecular Weight:
396.3933
IUPAC Name:
2-acetamido-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioic acid
InChI:
InChI=1S/C21H20N2O6/c1-13(24)23-21(19(25)26,20(27)28)10-15-11-22-18-8-7-16(9-17(15)18)29-12-14-5-3-2-4-6-14/h2-9,11,22H,10,12H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChI Key:
NVXJPXIZOAASQU-UHFFFAOYSA-N
SMILES:
CC(=O)NC(C(=O)O)(C(=O)O)Cc1c[nH]c2c1cc(OCc1ccccc1)cc2
EC Number:
286-856-8
Properties
Complexity:
604
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.132g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
396.399g/mol
Monoisotopic Mass:
396.132g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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