2-azanyl-3-[2-(5-bromanyl-2,3-dihydro-1H-inden-1-yl)-5-fluoranyl-1-(3-sulfanylpropanoyl)indol-3-yl]propanoic acid

Systemtic Name: 2-azanyl-3-[2-(5-bromanyl-2,3-dihydro-1H-inden-1-yl)-5-fluoranyl-1-(3-sulfanylpropanoyl)indol-3-yl]propanoic acid Openeye Name: 2-amino-3-[2-(5-bromoindan-1-yl)-5-fluoro-1-(3-sulfanylpropanoyl)indol-3-yl]propanoic acid CAS Name: 2-amino-3-[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-5-fluoro-1-(3-mercapto-1-oxopropyl)-3-indolyl]propanoic acid IUPAC Name: 2-amino-3-[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-5-fluoro-1-(3-sulfanylpropanoyl)indol-3-yl]propanoic acid Traditional Name: 2-amino-3-[2-(5-bromoindan-1-yl)-5-fluoro-1-(3-mercaptopropanoyl)indol-3-yl]propionic acid Formula: C23H22BrFN2O3S MolecularWeight: 505.399783

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C1C3=C(C4=C(N3C(=O)CCS)C=CC(=C4)F)CC(C(=O)O)N)C=CC(=C2)Br

Isomeric SMILES

C1CC2=C(C1C3=C(C4=C(N3C(=O)CCS)C=CC(=C4)F)CC(C(=O)O)N)C=CC(=C2)Br

InChI

InChI=1S/C23H22BrFN2O3S/c24-13-2-5-15-12(9-13)1-4-16(15)22-18(11-19(26)23(29)30)17-10-14(25)3-6-20(17)27(22)21(28)7-8-31/h2-3,5-6,9-10,16,19,31H,1,4,7-8,11,26H2,(H,29,30)