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1246645-21-5 | 1H-Pyrido[3,4-b]indole-1,3-dicarboxylic acid, 2,3,4,9-tetrahydro-, 1-(9H-fluoren-9-ylmethyl) ester
CAS No: 1246645-21-5 Catalog No: AG000MJQ MDL No:
Product Description
Catalog Number:
AG000MJQ
Chemical Name:
1H-Pyrido[3,4-b]indole-1,3-dicarboxylic acid, 2,3,4,9-tetrahydro-, 1-(9H-fluoren-9-ylmethyl) ester
CAS Number:
1246645-21-5
Molecular Formula:
C27H21N2O4-
Molecular Weight:
437.4666
IUPAC Name:
1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
InChI:
InChI=1S/C27H22N2O4/c30-26(31)23-13-20-19-11-5-6-12-22(19)28-24(20)25(29-23)27(32)33-14-21-17-9-3-1-7-15(17)16-8-2-4-10-18(16)21/h1-12,21,23,25,28-29H,13-14H2,(H,30,31)
InChI Key:
JDCQBHAAIOTCHZ-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1NC(C(=O)OCC2c3ccccc3c3c2cccc3)c2c(C1)c1ccccc1[nH]2
Properties
Complexity:
736
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
438.158g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
438.483g/mol
Monoisotopic Mass:
438.158g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
91.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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