12286409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 11 4 5 10 4 6 7 9 6 8 25 11 26 27 14 15 12 28 13 29 16 13 30 31 17 32 18 33 20 21 19 34 19 35 36 22 37 23 38 24 39 24 40 41 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6.6353 3.732 4.6783 3.732 4.6783 5.2619 4.9889 4.9889 2.866 2.866 5.9674 2 2 5.9674 4.3211 6.2781 6.2781 4.6318 5.6103 5.6103 7.2566 5.9209 7.5673 6.8994 5.8819 4.9684 4.3751 2.866 2.866 1.4631 1.4631 6.3815 3.7144 6.8848 4.2177 5.8029 5.0036 7.6707 5.5069 8.1739 7.092 0.6388 -1.0784 0.2264 -0.0784 -1.3831 -0.5784 1.1769 -2.3336 0.4216 -1.5784 1.3831 -0.0784 -1.0784 -2.5398 -3.0779 2.3336 -3.4904 -4.0284 -4.2347 3.0779 2.5398 4.0284 3.4904 4.2347 -0.5784 1.7965 1.2642 1.0416 -2.1984 0.2316 -1.3884 -2.0784 -2.9501 -3.6182 -4.4899 -4.824 2.9501 2.0784 4.4899 3.6182 4.824 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 3 3 4 5 8 8 9 10 12 14 15 16 16 17 18 20 21 22 23 4 5 10 4 6 9 6 14 15 12 13 13 17 18 20 21 19 19 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 422 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A20000000000000000000000000000001600000003C608000000000005801F400001E00000000000C0CC19E043CC0B30C1800A803B477440082802035022008D8213864D80820F2C09591842108608000C8C9871C89C09E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-(3-phenylindolizin-1-yl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-(3-phenyl-1-indolizinyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-(3-phenylindolizin-1-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-(3-phenylindolizin-1-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-(3-phenylindolizin-1-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-(3-phenylindolizin-1-yl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17NO/c24-22(18-11-5-2-6-12-18)16-19-15-21(17-9-3-1-4-10-17)23-14-8-7-13-20(19)23/h1-15H,16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YGUJFILOYXEBFY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.131014166 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC(=C3N2C=CC=C3)CC(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC(=C3N2C=CC=C3)CC(=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.131014166 24 0 0 0 0 0 0 0 1 -1