2-[(phenylmethyl)amino]-3-[1-(phenylmethyl)indol-3-yl]propanoic acid hydrate

Systemtic Name: 2-[(phenylmethyl)amino]-3-[1-(phenylmethyl)indol-3-yl]propanoic acid hydrate Openeye Name: 2-(benzylamino)-3-(1-benzylindol-3-yl)propanoic acid hydrate CAS Name: 2-[(phenylmethyl)amino]-3-[1-(phenylmethyl)-3-indolyl]propanoic acid hydrate IUPAC Name: 2-(benzylamino)-3-(1-benzylindol-3-yl)propanoic acid hydrate Traditional Name: 2-(benzylamino)-3-(1-benzylindol-3-yl)propionic acid hydrate Formula: C25H26N2O3 MolecularWeight: 402.48554

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC(CC2=CN(C3=CC=CC=C32)CC4=CC=CC=C4)C(=O)O.O

Isomeric SMILES

C1=CC=C(C=C1)CNC(CC2=CN(C3=CC=CC=C32)CC4=CC=CC=C4)C(=O)O.O

InChI

InChI=1S/C25H24N2O2.H2O/c28-25(29)23(26-16-19-9-3-1-4-10-19)15-21-18-27(17-20-11-5-2-6-12-20)24-14-8-7-13-22(21)24;/h1-14,18,23,26H,15-17H2,(H,28,29);1H2