ISDA: 4O7U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SS7

IUPAC Name: 4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1c2ccccc2C(=O)N1CCOc1ccccc1

InChI: InChI=1S/C16H13NO3/c18-15-13-8-4-5-9-14(13)16(19)17(15)10-11-20-12-6-2-1-3-7-12/h1-9H,10-11H2

InChI Key: UDKGGFFOMBBCQM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H21 N O5

Molecular weight: 367.395

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 9

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate
OpenEye OEToolkits	1.7.6	[4-[(2S)-2-[1,3-bis(oxidanylidene)isoindol-2-yl]propoxy]-3,5-dimethyl-phenyl] ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Oc3cc(c(OCC(N2C(=O)c1ccccc1C2=O)C)c(c3)C)C)C
InChI	InChI	1.03	InChI=1S/C21H21NO5/c1-12-9-16(27-15(4)23)10-13(2)19(12)26-11-14(3)22-20(24)17-7-5-6-8-18(17)21(22)25/h5-10,14H,11H2,1-4H3/t14-/m0/s1
InChIKey	InChI	1.03	UICXIWCGDWFHDK-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](COc1c(C)cc(OC(C)=O)cc1C)N2C(=O)c3ccccc3C2=O
SMILES	CACTVS	3.385	C[CH](COc1c(C)cc(OC(C)=O)cc1C)N2C(=O)c3ccccc3C2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1OC[C@H](C)N2C(=O)c3ccccc3C2=O)C)OC(=O)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1OCC(C)N2C(=O)c3ccccc3C2=O)C)OC(=O)C

Chemical Database Mapping

Database	Reference ID
PubChem	12101333
ZINC	ZINC000196156617