methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(phenylmethyl)-3-(pyridin-3-ylcarbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

Systemtic Name: methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(phenylmethyl)-3-(pyridin-3-ylcarbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate Openeye Name: methyl 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate CAS Name: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[oxo(3-pyridinyl)methyl]amino]-1-(phenylmethyl)-2-pyrrolo[2,3-b]pyridinecarboxylic acid methyl ester IUPAC Name: methyl 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate Traditional Name: 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nicotinamido-pyrrolo[2,3-b]pyridine-2-carboxylic acid methyl ester Formula: C31H27N5O5 MolecularWeight: 549.57658

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=CC(=CN=C2N1CC3=CC=CC=C3)NCC4=CC5=C(C=C4)OCCO5)NC(=O)C6=CN=CC=C6

Isomeric SMILES

COC(=O)C1=C(C2=CC(=CN=C2N1CC3=CC=CC=C3)NCC4=CC5=C(C=C4)OCCO5)NC(=O)C6=CN=CC=C6

InChI

InChI=1S/C31H27N5O5/c1-39-31(38)28-27(35-30(37)22-8-5-11-32-17-22)24-15-23(18-34-29(24)36(28)19-20-6-3-2-4-7-20)33-16-21-9-10-25-26(14-21)41-13-12-40-25/h2-11,14-15,17-18,33H,12-13,16,19H2,1H3,(H,35,37)