Standard Compound Records

Database Entry: cq_05179

2D-Structure

3D-Structure

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Basic Information

Name:Indole-3-carboxaldehyde;Indole-3-carbaldehyde
Synonyms:Indole-3-carboxaldehyde;Indole-3-carbaldehyde;1H-Indole-3-carboxaldehyde;3-Formylindole;487-89-8;5-21-08-00246 (Beilstein Handbook Reference);AI3-52407;BRN 0114117;EINECS 207-665-8;INDOLE-3-CARBOXALDEHYDE;INDOLE-3-CARBOXYALDEHYDE;Indol-3-carboxaldehyde;Indole-3-aldehyde;NSC 10118;beta-Indolylaldehyde;1H-indole-3-carbaldehyde;1H-indole-3-carboxaldehyde
Molecular Weight:145.15798
Formula:C9H7NO
CAS:487-89-8
Isomeric SMILES:C1=CC=C2C(=C1)C(=CN2)C=O
Canonical SMILES:C1=CC=C2C(=C1)C(=CN2)C=O
InChI:InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
Experimental Water Solubility:
Predicted Water Solubility:2930 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):1.68 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.92 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C08493
PubChem SID:153514
PubChem CID:10256
ChemIDplus:000487898
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|INDOLE-3-CARBOXALDEHYDE|
UM-BBD ID:
BMRB ID:|indole_3_carboxaldehyde|

NMR related

MMCD Experimental_NMR: expnmr_00659 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131312,15,511122.0N_AN_AN_A
2C3121213,14,422120.0N_AN_AN_A
3C3151513,18,733119.0N_AN_AN_A
4C3141412,16,644111.0N_AN_AN_A
5C3111117,9,355131.0N_AN_AN_A
6C3101017,8,266191.0N_AN_AN_A
7C4181815,16,1788126.0N_AN_AN_A
8C4161614,18,999135.5N_AN_AN_A
9C4171711,10,1877118.5N_AN_AN_A
10N9911,16,11010N_AN_AN_AN_A
11O88101111N_AN_AN_AN_A
12H5513N_AN_A7.19N_AN_AN_A
13H4412N_AN_A7.03N_AN_AN_A
14H7715N_AN_A8.2N_AN_AN_A
15H6614N_AN_A7.48N_AN_AN_A
16H3311N_AN_A7.27N_AN_AN_A
17H2210N_AN_A9.61N_AN_AN_A
18H119N_AN_A10.85N_AN_AN_A

Mass Spectra related

C12N14 Mass data:145.052763852
C13N14 Mass data:154.082957392
C12N15 Mass data:146.049798745
C13N15 Mass data:155.079992285

Miscellanea

Order_Status:DONE
Organism:ath_tair
Location:Fridge C UW Box 5 I1
Isomer:
Salt:
Data Source:kegg;tair;biocyc
Similar Structure:
Comments: