Standard Compound Records

Database Entry: cq_17413

2D-Structure

3D-Structure

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Basic Information

Name:2-Indolecarboxylic acid
Synonyms:2-Indolecarboxylic acid;1H-Indole-2-carboxylate;1H-Indole-2-carboxylic acid;2-Carboxyindole;2-Indolecarboxylate;Indole-2-carboxylate;Indole-2-carboxylic acid
Molecular Weight:161.15738
Formula:C9H7NO2
CAS:1477-50-5
Isomeric SMILES:[H]OC(=O)C1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N1[H]
Canonical SMILES:
InChI:InChI=1/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
Experimental Water Solubility:
Predicted Water Solubility:1.77 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.31 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.79 [Predicted by ALOGPS]; -2.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:|HMDB02285|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O9911,11111N_AN_AN_AN_A
2C411119,8,1799159.5N_AN_AN_A
3O88111211N_AN_AN_AN_A
4C4171711,16,1088126.0N_AN_AN_A
5C3161617,19,755108.0N_AN_AN_A
6C4191916,15,1866130.5N_AN_AN_A
7C3151519,13,633119.0N_AN_AN_A
8C3131315,12,411122.0N_AN_AN_A
9C3121213,14,322120.0N_AN_AN_A
10C3141412,18,544111.0N_AN_AN_A
11C4181814,19,1077140.5N_AN_AN_A
12N101018,17,21010N_AN_AN_AN_A
13H119N_AN_A12.8N_AN_AN_A
14H7716N_AN_A7.21N_AN_AN_A
15H6615N_AN_A7.55N_AN_AN_A
16H4413N_AN_A7.0N_AN_AN_A
17H3312N_AN_A7.0N_AN_AN_A
18H5514N_AN_A7.4N_AN_AN_A
19H2210N_AN_A11.65N_AN_AN_A

Mass Spectra related

C12N14 Mass data:161.047678474
C13N14 Mass data:170.077872014
C12N15 Mass data:162.044713367
C13N15 Mass data:171.074906908

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: