(3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate hydrate

Systemtic Name: (3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate hydrate Openeye Name: (3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate hydrate CAS Name: (3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate hydrate IUPAC Name: (3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate hydrate Traditional Name: (3S)-1-methyl-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate hydrate Formula: C13H16N2O3 MolecularWeight: 248.27774

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2=C(CC([NH2+]1)C(=O)[O-])C3=CC=CC=C3N2.O

Isomeric SMILES

CC1C2=C(C[C@H]([NH2+]1)C(=O)[O-])C3=CC=CC=C3N2.O

InChI

InChI=1S/C13H14N2O2.H2O/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12;/h2-5,7,11,14-15H,6H2,1H3,(H,16,17);1H2/t7?,11-;/m0./s1