56300532 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 53 9 9 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 13 14 14 16 16 17 18 18 19 19 20 20 21 22 23 21 22 15 9 10 26 15 18 34 8 9 11 10 12 13 14 15 24 25 16 27 28 29 30 17 31 17 32 33 19 20 22 35 21 36 23 23 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 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 10.1921 9.5708 8.8564 6.6353 4.6783 6.2781 4.6783 3.732 5.2619 3.732 4.9889 2.866 6.2619 2.866 5.9674 2 2 7.2566 7.5673 7.9244 8.903 8.5458 9.2136 4.9684 4.3751 4.8709 2.866 6.2619 6.8819 6.2619 2.866 1.4631 1.4631 5.864 7.1532 7.7318 1.8212 -0.0799 3.3098 -0.6985 -2.7204 0.9963 -1.111 -1.4157 -1.9157 -2.4157 -0.1605 -0.9157 -1.9157 -2.9157 0.0458 -1.4157 -2.4157 1.2025 2.153 0.4582 0.6644 2.3592 1.6149 0.4592 -0.0731 -3.3098 -0.2957 -2.5357 -1.9157 -1.2957 -3.5357 -1.1057 -2.7257 1.4578 2.6145 -0.1311 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 10 12 14 16 18 18 19 20 21 22 9 10 8 9 10 12 14 16 17 17 19 20 22 21 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 427 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B218000020000000000000000000000016000000030600000000000005801F400001F00300000000C08839E0832C0F2C99000A803257254008280202102200899213064980820F2C09591842008609400C8C8071C89C09E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,5-difluoro-4-iodo-phenyl)-2-(2-methyl-1H-indol-3-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,5-difluoro-4-iodophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3,5-difluoro-4-iodophenyl)-2-(2-methyl-1<I>H</I>-indol-3-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,5-difluoro-4-iodophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3,5-bis(fluoranyl)-4-iodanyl-phenyl]-2-(2-methyl-1H-indol-3-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,5-difluoro-4-iodo-phenyl)-2-(2-methyl-1H-indol-3-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H13F2IN2O/c1-9-12(11-4-2-3-5-15(11)21-9)8-16(23)22-10-6-13(18)17(20)14(19)7-10/h2-7,21H,8H2,1H3,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LNEWVCJDWRUYOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.00407 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H13F2IN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC(=C(C(=C3)F)I)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC(=C(C(=C3)F)I)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.00407 23 0 0 0 0 0 0 0 1 -1