Standard Compound Records

Database Entry: cq_03186

2D-Structure

3D-Structure

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Basic Information

Name:5-Methoxyindoleacetate
Synonyms:5-Methoxyindoleacetate;110885-75-1;3471-31-6;5-Methoxyindol-3-ylacetic acid;5-Methoxyindole-3-acetic acid;5-Methoxyindoleacetic acid;EINECS 222-438-3;INDOLE-3-ACETIC ACID, 5-METHOXY-;Methoxyindoleacetic acid;2-(5-methoxy-1H-indol-3-yl)acetic acid;2-(5-methoxy-1H-indol-3-yl)ethanoic acid;5-Methoxyindol-3-ylacetate;5-Methoxyindole-3-acetate;Methoxyindoleacetate
Molecular Weight:205.20994
Formula:C11H11NO3
CAS:110885-75-1;3471-31-6
Isomeric SMILES:COC1=CC2=C(C=C1)NC=C2CC(=O)O
Canonical SMILES:COC1=CC2=C(C=C1)NC=C2CC(=O)O
InChI:InChI=1/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
Experimental Water Solubility:
Predicted Water Solubility:0.691 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.76 [Predicted by ALOGPS]; 1.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05660
PubChem SID:161944
PubChem CID:18986
ChemIDplus:003471316
CHEBI:
HMDB:|HMDB04096|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|5_methoxy_3_indoleacetic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00708 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1252214,7,8,91155.8N_AN_AN_A
2C3181519,21,422109.5N_AN_AN_A
3C3191618,22,533112.0N_AN_AN_A
4C3201721,23,655102.0N_AN_AN_A
5C3161324,15,366123.0N_AN_AN_A
6C2262324,17,10,114441.9N_AN_AN_A
7C4211818,20,1488155.5N_AN_AN_A
8C4221919,23,151010128.5N_AN_AN_A
9C4232020,22,2499128.5N_AN_AN_A
10C4242116,26,2377109.5N_AN_AN_A
11C4171426,13,121111174.0N_AN_AN_A
12N151216,22,21212N_AN_AN_AN_A
13O131017,11313N_AN_AN_AN_A
14O129171413N_AN_AN_AN_A
15O141125,211515N_AN_AN_AN_A
16H7725N_AN_A3.8N_AN_AN_A
17H8725N_AN_A3.8N_AN_AN_A
18H9725N_AN_A3.8N_AN_AN_A
19H10826N_AN_A3.37N_AN_AN_A
20H11826N_AN_A3.37N_AN_AN_A
21H4418N_AN_A7.0N_AN_AN_A
22H5519N_AN_A7.22N_AN_AN_A
23H6620N_AN_A7.08N_AN_AN_A
24H3316N_AN_A6.8N_AN_AN_A
25H2215N_AN_A10.85N_AN_AN_A
26H1113N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:205.073893225
C13N14 Mass data:216.11079644
C12N15 Mass data:206.070928118
C13N15 Mass data:217.107831334

Miscellanea

Order_Status:DONE
Organism:bur; cvi; dfru; dtni; egma; egra; ehvu; elsa; emtr; epta; esbi; esof; etae; evvi; hsa; map; bpm; bta; cch; ddha; dmgr; ko; reh; rru; gga; mcc
Location:Fridge C UW Box 4 D7
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: