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2131184-57-9 | VU0661013
CAS No: 2131184-57-9 Catalog No: AG01FNFM MDL No:
Product Description
Catalog Number:
AG01FNFM
Chemical Name:
VU0661013
CAS Number:
2131184-57-9
Molecular Formula:
C39H39Cl2N5O4
Molecular Weight:
712.6641
IUPAC Name:
3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
InChI:
InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1
InChI Key:
BSAYHBZFNXDOIJ-JOCHJYFZSA-N
SMILES:
OC(=O)c1ccc2c(c1)c(cn2C)N1C[C@@H](C)n2c(C1=O)c(CCCOc1cc(C)c(c(c1)C)Cl)c1c2c(c(cc1)Cl)c1c(C)nn(c1C)C
Properties
Complexity:
1230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
711.238g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
712.672g/mol
Monoisotopic Mass:
711.238g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
94.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.1
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