ISDA: 7NQO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ULZ

IUPAC Name: 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(CCc3ccnc(N4CCOCC4)n3)c[nH]c2c1

InChI: InChI=1S/C18H20N4O/c1-2-4-17-16(3-1)14(13-20-17)5-6-15-7-8-19-18(21-15)22-9-11-23-12-10-22/h1-4,7-8,13,20H,5-6,9-12H2

InChI Key: UEMXDZGQUZIRAH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H19 Br N4 O

Molecular weight: 387.274

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H19BrN4O/c19-14-2-4-17-16(11-14)13(12-21-17)1-3-15-5-6-20-18(22-15)23-7-9-24-10-8-23/h2,4-6,11-12,21H,1,3,7-10H2
InChIKey	InChI	1.03	LPEIQZYVQYBIQO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1
SMILES	CACTVS	3.385	Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Br)c(c[nH]2)CCc3ccnc(n3)N4CCOCC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Br)c(c[nH]2)CCc3ccnc(n3)N4CCOCC4

Chemical Database Mapping

Database	Reference ID
PubChem	162423101