ISDA: 23IW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E5T

IUPAC Name: methyl (2~{S},3~{R})-2-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]carbonylamino]-3-oxidanyl-butanoate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cn2ncc3ccccc32)cc1

InChI: InChI=1S/C14H12N2/c1-2-6-12(7-3-1)11-16-14-9-5-4-8-13(14)10-15-16/h1-10H,11H2

InChI Key: XWJHQOWAYSWCRY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H20 F N3 O4

Molecular weight: 385.389

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	methyl (2~{S},3~{R})-2-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]carbonylamino]-3-oxidanyl-butanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H20FN3O4/c1-12(25)17(20(27)28-2)22-19(26)18-15-5-3-4-6-16(15)24(23-18)11-13-7-9-14(21)10-8-13/h3-10,12,17,25H,11H2,1-2H3,(H,22,26)/t12-,17+/m1/s1
InChIKey	InChI	1.06	MRPRIQPYLOWVRF-PXAZEXFGSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)[C@@H](C)O
SMILES	CACTVS	3.385	COC(=O)[CH](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)[CH](C)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]([C@@H](C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)F)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)F)O