4-[4-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-pyrimido[4,5-b]indol-2-yl]benzoic acid

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-pyrimido[4,5-b]indol-2-yl]benzoic acid Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-pyrimido[4,5-b]indol-2-yl]benzoic acid CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-9-methyl-2-pyrimido[4,5-b]indolyl]benzoic acid IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-9-methylpyrimido[4,5-b]indol-2-yl]benzoic acid Traditional Name: 4-[9-methyl-4-(piperonylamino)pyrimid[4,5-b]indol-2-yl]benzoic acid Formula: C26H20N4O4 MolecularWeight: 452.4614

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=CC=CC=C2C3=C1N=C(N=C3NCC4=CC5=C(C=C4)OCO5)C6=CC=C(C=C6)C(=O)O

Isomeric SMILES

CN1C2=CC=CC=C2C3=C1N=C(N=C3NCC4=CC5=C(C=C4)OCO5)C6=CC=C(C=C6)C(=O)O

InChI

InChI=1S/C26H20N4O4/c1-30-19-5-3-2-4-18(19)22-24(27-13-15-6-11-20-21(12-15)34-14-33-20)28-23(29-25(22)30)16-7-9-17(10-8-16)26(31)32/h2-12H,13-14H2,1H3,(H,31,32)(H,27,28,29)