ISDA: 21OK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1A2Y

IUPAC Name: 5-methoxy-L-tryptophan

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2[nH]ccc2c1

InChI: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

InChI Key: SIKJAQJRHWYJAI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H14 N2 O3

Molecular weight: 234.251

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-methoxy-L-tryptophan
OpenEye OEToolkits	2.0.7	(2~{S})-2-azanyl-3-(5-methoxy-1~{H}-indol-3-yl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C(N)Cc1c[NH]c2ccc(cc21)OC
InChI	InChI	1.06	InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1
InChIKey	InChI	1.06	KVNPSKDDJARYKK-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1
SMILES	CACTVS	3.385	COc1ccc2[nH]cc(C[CH](N)C(O)=O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N

Chemical Database Mapping