4-methylbenzoic acid; 1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-4-phenyl-butan-1-one

Systemtic Name: 4-methylbenzoic acid; 1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-4-phenyl-butan-1-one Openeye Name: 4-methylbenzoic acid; 1-[3-(1-pentyl-4-piperidyl)-1H-indol-5-yl]-4-phenyl-butan-1-one CAS Name: 4-methylbenzoic acid; 1-[3-(1-pentyl-4-piperidinyl)-1H-indol-5-yl]-4-phenyl-1-butanone IUPAC Name: 4-methylbenzoic acid; 1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-4-phenylbutan-1-one Traditional Name: 1-[3-(1-amyl-4-piperidyl)-1H-indol-5-yl]-4-phenyl-butan-1-one; p-toluic acid Formula: C36H44N2O3 MolecularWeight: 552.74616

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1CCC(CC1)C2=CNC3=C2C=C(C=C3)C(=O)CCCC4=CC=CC=C4.CC1=CC=C(C=C1)C(=O)O

Isomeric SMILES

CCCCCN1CCC(CC1)C2=CNC3=C2C=C(C=C3)C(=O)CCCC4=CC=CC=C4.CC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C28H36N2O.C8H8O2/c1-2-3-7-17-30-18-15-23(16-19-30)26-21-29-27-14-13-24(20-25(26)27)28(31)12-8-11-22-9-5-4-6-10-22;1-6-2-4-7(5-3-6)8(9)10/h4-6,9-10,13-14,20-21,23,29H,2-3,7-8,11-12,15-19H2,1H3;2-5H,1H3,(H,9,10)