ISDA: 23IV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E5S

IUPAC Name: methyl 1-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]carbonylamino]cyclopropane-1-carboxylate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1CC1)c1nn(Cc2ccccc2)c2ccccc12

InChI: InChI=1S/C18H17N3O/c22-18(19-14-10-11-14)17-15-8-4-5-9-16(15)21(20-17)12-13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,19,22)

InChI Key: BSYPTRMUVOWSQG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H18 F N3 O3

Molecular weight: 367.374

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	methyl 1-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]carbonylamino]cyclopropane-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H18FN3O3/c1-27-19(26)20(10-11-20)22-18(25)17-15-4-2-3-5-16(15)24(23-17)12-13-6-8-14(21)9-7-13/h2-9H,10-12H2,1H3,(H,22,25)
InChIKey	InChI	1.06	MEAQNWSDPJNGPF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)C1(CC1)NC(=O)c2nn(Cc3ccc(F)cc3)c4ccccc24
SMILES	CACTVS	3.385	COC(=O)C1(CC1)NC(=O)c2nn(Cc3ccc(F)cc3)c4ccccc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)C1(CC1)NC(=O)c2c3ccccc3n(n2)Cc4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)C1(CC1)NC(=O)c2c3ccccc3n(n2)Cc4ccc(cc4)F