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

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-9-ethyl-pyrimido[4,5-b]indol-2-yl]benzoic acid Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-9-ethyl-pyrimido[4,5-b]indol-2-yl]benzoic acid CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-9-ethyl-2-pyrimido[4,5-b]indolyl]benzoic acid IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-9-ethylpyrimido[4,5-b]indol-2-yl]benzoic acid Traditional Name: 4-[9-ethyl-4-(piperonylamino)pyrimid[4,5-b]indol-2-yl]benzoic acid Formula: C27H22N4O4 MolecularWeight: 466.48798

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=CC=CC=C2C3=C1N=C(N=C3NCC4=CC5=C(C=C4)OCO5)C6=CC=C(C=C6)C(=O)O

Isomeric SMILES

CCN1C2=CC=CC=C2C3=C1N=C(N=C3NCC4=CC5=C(C=C4)OCO5)C6=CC=C(C=C6)C(=O)O

InChI

InChI=1S/C27H22N4O4/c1-2-31-20-6-4-3-5-19(20)23-25(28-14-16-7-12-21-22(13-16)35-15-34-21)29-24(30-26(23)31)17-8-10-18(11-9-17)27(32)33/h3-13H,2,14-15H2,1H3,(H,32,33)(H,28,29,30)