3-[5-methoxy-3-[2-oxidanyl-2-oxidanylidene-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]indol-1-yl]propanoic acid

Systemtic Name: 3-[5-methoxy-3-[2-oxidanyl-2-oxidanylidene-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]indol-1-yl]propanoic acid Openeye Name: 3-[3-[2-hydroxy-2-oxo-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]-5-methoxy-indol-1-yl]propanoic acid CAS Name: 3-[3-[2-hydroxy-2-oxo-1-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]ethyl]-5-methoxy-1-indolyl]propanoic acid IUPAC Name: 3-[3-[2-hydroxy-2-oxo-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]-5-methoxyindol-1-yl]propanoic acid Traditional Name: 3-[3-[2-hydroxy-2-keto-1-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]ethyl]-5-methoxy-indol-1-yl]propionic acid Formula: C23H27N5O5 MolecularWeight: 453.49098

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)N(C=C2C(C(=O)O)N3CCCN(CC3)C4=NC=CC=N4)CCC(=O)O

Isomeric SMILES

COC1=CC2=C(C=C1)N(C=C2C(C(=O)O)N3CCCN(CC3)C4=NC=CC=N4)CCC(=O)O

InChI

InChI=1S/C23H27N5O5/c1-33-16-4-5-19-17(14-16)18(15-28(19)11-6-20(29)30)21(22(31)32)26-9-3-10-27(13-12-26)23-24-7-2-8-25-23/h2,4-5,7-8,14-15,21H,3,6,9-13H2,1H3,(H,29,30)(H,31,32)