Standard Compound Records

Database Entry: cq_00650

2D-Structure

3D-Structure

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Basic Information

Name:Indole-3-ethanol;Tryptophol
Synonyms:Indole-3-ethanol;Tryptophol;1H-Indole-3-ethanol;2-(3-Indolyl)ethanol;3-(2-Hydroxyethyl)indole;3-(beta-Hydroxyethyl)indole;3-Indolylethanol;5-21-03-00061 (Beilstein Handbook Reference);526-55-6;BRN 0125553;EINECS 208-393-2;ETHANOL, 3-INDOLYL-;Ethanol, 2-indol-3-yl-;IEA;Indole ethanol;Indole-3-ethanol (8CI);Indoleethanol;NSC 3884;beta-Indol-3-ylethanol;2-(1H-indol-3-yl)ethanol;1H-indolyl-3-ethanol;2-(3-Indolylethanol;3-(b-Hydroxyethyl)indole;3-Indoleethanol;b-(3-Indole)ethanol;beta-(3-Indole)ethanol;dl-Tryptophanol
Molecular Weight:161.20044
Formula:C10H11NO
CAS:526-55-6
Isomeric SMILES:C1=CC=C2C(=C1)C(=CN2)CCO
Canonical SMILES:C1=CC=C2C(=C1)C(=CN2)CCO
InChI:InChI=1/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
Experimental Water Solubility:
Predicted Water Solubility:3.3 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 1.66 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.82 [Predicted by ALOGPS]; 1.4 [Predicted by PubChem via XLOGP]; 1.63 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00955
PubChem SID:153986
PubChem CID:10685
ChemIDplus:000526556
CHEBI:17890
HMDB:|HMDB03447|
PDB Component ID:
MetaCyc ID:|CPD-341|
UM-BBD ID:
BMRB ID:|3_2_hydroxyethyl_indole|

NMR related

MMCD Experimental_NMR: expnmr_00499 ||

HMDB_EXPERIMENTAL_HNMR: HMDB03447||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161415,18,511122.0N_AN_AN_A
2C3151316,17,422120.0N_AN_AN_A
3C3181616,20,733119.0N_AN_AN_A
4C3171515,19,644111.0N_AN_AN_A
5C3141221,13,377123.0N_AN_AN_A
6C2232122,21,10,115531.9N_AN_AN_A
7C2222023,12,8,96662.2N_AN_AN_A
8C4201818,19,2199127.5N_AN_AN_A
9C4191717,20,131010136.5N_AN_AN_A
10C4211914,23,2088111.0N_AN_AN_A
11N131114,19,21111N_AN_AN_AN_A
12O121022,11212N_AN_AN_AN_A
13H10923N_AN_A2.8N_AN_AN_A
14H11923N_AN_A2.8N_AN_AN_A
15H8822N_AN_A3.64N_AN_AN_A
16H9822N_AN_A3.64N_AN_AN_A
17H5516N_AN_A6.97N_AN_AN_A
18H4415N_AN_A7.13N_AN_AN_A
19H7718N_AN_A7.58N_AN_AN_A
20H6617N_AN_A7.34N_AN_AN_A
21H3314N_AN_A7.18N_AN_AN_A
22H2213N_AN_A10.85N_AN_AN_A
23H1112N_AN_A4.78N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB03447||

C12N14 Mass data:161.08406398
C13N14 Mass data:171.117612358
C12N15 Mass data:162.081098874
C13N15 Mass data:172.114647252

Miscellanea

Order_Status:DONE
Organism:map; ko; hsa; pmb; pmc; pme; pmf; pmg
Location:Fridge C UW Box 1 J7
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: