ADX-1612

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5Z)-5-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-4-(1-methylindol-5-yl)-1,2,4-triazolidin-3-one

2.1.2 InChI

InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,21,25H,1-3H3,(H,22,27)/b19-15+

2.1.3 InChI Key

MWTUOSWPJOUADP-XDJHFCHBSA-N

2.1.4 Canonical SMILES

CC(C)C1=CC(=C2NNC(=O)N2C3=CC4=C(C=C3)N(C=C4)C)C(=O)C=C1O

2.1.5 Isomeric SMILES

CC(C)C1=C/C(=C\2/NNC(=O)N2C3=CC4=C(C=C3)N(C=C4)C)/C(=O)C=C1O

2.2 Create Date

2007-12-17

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₀N₄O₃
Molecular Weight	364.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	364.15354051 g/mol
Monoisotopic Mass	364.15354051 g/mol
Topological Polar Surface Area	86.6 A^2
Heavy Atom Count	27
Formal Charge	0
Complexity	767
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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