ethyl 1-(3-nitrophenyl)carbonyl-4-(phenylmethyl)pyrrolo[1,2-a]benzimidazole-3-carboxylate hydrate

Systemtic Name: ethyl 1-(3-nitrophenyl)carbonyl-4-(phenylmethyl)pyrrolo[1,2-a]benzimidazole-3-carboxylate hydrate Openeye Name: ethyl 4-benzyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]benzimidazole-3-carboxylate hydrate CAS Name: 1-[(3-nitrophenyl)-oxomethyl]-4-(phenylmethyl)-3-pyrrolo[1,2-a]benzimidazolecarboxylic acid ethyl ester hydrate IUPAC Name: ethyl 4-benzyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]benzimidazole-3-carboxylate hydrate Traditional Name: 4-benzyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]benzimidazole-3-carboxylic acid ethyl ester hydrate Formula: C27H23N3O6 MolecularWeight: 485.48802

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C2N(C3=CC=CC=C3N2C(=C1)C(=O)C4=CC(=CC=C4)[N+](=O)[O-])CC5=CC=CC=C5.O

Isomeric SMILES

CCOC(=O)C1=C2N(C3=CC=CC=C3N2C(=C1)C(=O)C4=CC(=CC=C4)[N+](=O)[O-])CC5=CC=CC=C5.O

InChI

InChI=1S/C27H21N3O5.H2O/c1-2-35-27(32)21-16-24(25(31)19-11-8-12-20(15-19)30(33)34)29-23-14-7-6-13-22(23)28(26(21)29)17-18-9-4-3-5-10-18;/h3-16H,2,17H2,1H3;1H2