ISDA: 3M1S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: DW1

IUPAC Name: Ruthenium pyridocarbazole

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NC(=O)c2c1c1ccc[n]3->[Ru]4567(<-[cH]8[cH]->4[cH]->5[cH-]->6[cH]->78)<-[n-]4c5ccccc5c2c4c13

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C23 H13 N3 O4 Ru

Molecular weight: 496.437

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 1

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(carbonyl-kappaC)[(1,2,3,4,5-eta)-cyclopentadienyl][(12R)-9-hydroxy-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ido-kappa~2~N~1~,N~12~]ruthenium(1+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1cc2c3c4c5n(cccc5c5c3C(=O)NC5=O)[Ru]3567(C#[O+])([CH]8=[CH]3[CH]5=[CH]6C87)n4c2cc1
InChI	InChI	1.06	InChI=1S/C17H9N3O3.C5H5.CO.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10;1-2-4-5-3-1;1-2;/h1-6H,(H3,18,19,20,21,22,23);1-5H;;/q;;2*+1/p-1
InChIKey	InChI	1.06	RPMAUCMRLUUZDS-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc2n([Ru](C#[O+])C3C=CC=C3)c4c5ncccc5c6C(=O)NC(=O)c6c4c2c1
SMILES	CACTVS	3.385	Oc1ccc2n([Ru](C#[O+])C3C=CC=C3)c4c5ncccc5c6C(=O)NC(=O)c6c4c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1O)c3c4c(c5c6c3n2[Ru]7891([N]6=CC=C5)([CH]2=[CH]7C8[CH]9=[CH]12)C#[O+])C(=O)NC4=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1O)c3c4c(c5c6c3n2[Ru]7891([N]6=CC=C5)([CH]2=[CH]7C8[CH]9=[CH]12)C#[O+])C(=O)NC4=O