T-0632   

GtoPdb Ligand ID: 884

Synonyms: 1H-Indole-3-propanoic acid | T0632
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 95.94
Molecular weight 502.19
XLogP 4.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc2c(c1)N(c1ccccc1F)C(=O)C2(CCC(=O)O)NC(=O)C1CCc2c(C1)cccc2
Isomeric SMILES COc1ccc2c(c1)N(c1ccccc1F)C(=O)[C@@]2(CCC(=O)O)NC(=O)C1CCc2c(C1)cccc2
InChI InChI=1S/C29H27FN2O5/c1-37-21-12-13-22-25(17-21)32(24-9-5-4-8-23(24)30)28(36)29(22,15-14-26(33)34)31-27(35)20-11-10-18-6-2-3-7-19(18)16-20/h2-9,12-13,17,20H,10-11,14-16H2,1H3,(H,31,35)(H,33,34)/t20?,29-/m0/s1
InChI Key RORYEMYJJAIHBK-PRTIIRGTSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[(3S)-1-(2-fluorophenyl)-6-methoxy-2-oxo-3-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)indol-3-yl]propanoic acid
Synonyms
1H-Indole-3-propanoic acid | T0632
Database Links
CAS Registry No. 169042-78-8 (source: Scifinder)
GtoPdb PubChem SID 135651222
PubChem CID 127948
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