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121625-72-7 | 1H-Indole-3-acetic acid, 4,5,6,7-tetrahydro-2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-
CAS No: 121625-72-7 Catalog No: AG0015F3 MDL No:
Product Description
Catalog Number:
AG0015F3
Chemical Name:
1H-Indole-3-acetic acid, 4,5,6,7-tetrahydro-2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-
CAS Number:
121625-72-7
Molecular Formula:
C17H25NO3
Molecular Weight:
291.3853
IUPAC Name:
2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetic acid
InChI:
InChI=1S/C17H25NO3/c1-10(2)9-18-11(3)12(6-15(20)21)16-13(18)7-17(4,5)8-14(16)19/h10H,6-9H2,1-5H3,(H,20,21)
InChI Key:
VTUCUFBISPCBQM-UHFFFAOYSA-N
SMILES:
CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)O)C
Properties
Complexity:
430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.183g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
291.391g/mol
Monoisotopic Mass:
291.183g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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