ISDA: 9QKG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I7V

IUPAC Name: [4-(9~{H}-fluoren-9-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cc2ccccc2s1)N1CCN(C2c3ccccc3-c3ccccc32)CC1

InChI: InChI=1S/C26H22N2OS/c29-26(24-17-18-7-1-6-12-23(18)30-24)28-15-13-27(14-16-28)25-21-10-4-2-8-19(21)20-9-3-5-11-22(20)25/h1-12,17,25H,13-16H2

InChI Key: MZJQRJOFGNFZOY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H21 N3 O3 S

Molecular weight: 455.528

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[4-(9~{H}-fluoren-9-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H21N3O3S/c30-26(24-16-17-15-18(29(31)32)9-10-23(17)33-24)28-13-11-27(12-14-28)25-21-7-3-1-5-19(21)20-6-2-4-8-22(20)25/h1-10,15-16,25H,11-14H2
InChIKey	InChI	1.06	LGGKFLNFMUJAKF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1ccc2sc(cc2c1)C(=O)N3CCN(CC3)C4c5ccccc5c6ccccc46
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc2sc(cc2c1)C(=O)N3CCN(CC3)C4c5ccccc5c6ccccc46
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5cc6cc(ccc6s5)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5cc6cc(ccc6s5)[N+](=O)[O-]

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