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Home > Indoles and Oxindole > 902139-73-5
902139-73-5 | 3-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzoic acid
CAS No: 902139-73-5 Catalog No: AG00ITE8 MDL No:MFCD00245206
Product Description
Catalog Number:
AG00ITE8
Chemical Name:
3-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzoic acid
CAS Number:
902139-73-5
Molecular Formula:
C18H19NO3
Molecular Weight:
297.3484
MDL Number:
MFCD00245206
IUPAC Name:
3-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzoic acid
InChI:
InChI=1S/C18H19NO3/c1-11-7-14-15(9-18(2,3)10-16(14)20)19(11)13-6-4-5-12(8-13)17(21)22/h4-8H,9-10H2,1-3H3,(H,21,22)
InChI Key:
DAJUCDQEACPUIJ-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)n1c(C)cc2c1CC(C)(C)CC2=O
Properties
Complexity:
473
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.136g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
297.354g/mol
Monoisotopic Mass:
297.136g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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