ISDA: 36XI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DLZ

IUPAC Name: N-({5-chloro-6-[2-(1,2-oxazol-3-yl)ethoxy]-1H-indol-2-yl}methyl)propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2ccc(OCCc3ccon3)cc2[nH]1

InChI: InChI=1S/C13H12N2O2/c1-2-12(9-13-10(1)3-6-14-13)16-7-4-11-5-8-17-15-11/h1-3,5-6,8-9,14H,4,7H2

InChI Key: XKNQHDFUOBEBEC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H18 Cl N3 O3

Molecular weight: 347.796

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-({5-chloro-6-[2-(1,2-oxazol-3-yl)ethoxy]-1H-indol-2-yl}methyl)propanamide
OpenEye OEToolkits	3.1.0.0	~{N}-[[5-chloranyl-6-[2-(1,2-oxazol-3-yl)ethoxy]-1~{H}-indol-2-yl]methyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCC(=O)NCc1[NH]c2cc(OCCc3ccon3)c(Cl)cc2c1
InChI	InChI	1.06	InChI=1S/C17H18ClN3O3/c1-2-17(22)19-10-13-7-11-8-14(18)16(9-15(11)20-13)23-5-3-12-4-6-24-21-12/h4,6-9,20H,2-3,5,10H2,1H3,(H,19,22)
InChIKey	InChI	1.06	RZKNCBMVCVMADH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)NCc1[nH]c2cc(OCCc3ccon3)c(Cl)cc2c1
SMILES	CACTVS	3.385	CCC(=O)NCc1[nH]c2cc(OCCc3ccon3)c(Cl)cc2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)NCc1cc2cc(c(cc2[nH]1)OCCc3ccon3)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)NCc1cc2cc(c(cc2[nH]1)OCCc3ccon3)Cl