66872341 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 42 43 44 45 46 47 48 49 50 8 8 7 7 7 6 6 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 14 21 24 9 10 14 7 12 36 14 18 41 7 8 11 9 10 30 31 32 33 34 35 12 13 15 16 37 17 38 17 39 40 19 20 21 42 22 43 23 23 44 45 25 26 27 46 28 47 29 48 29 49 50 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 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 42 43 44 45 46 47 48 49 50 8.3374 12.0027 7.0547 4.5274 8.704 5.0274 5.3364 5.7123 6.3518 6.7328 4.0274 3.7183 3.3424 8.0321 2.7029 2.3219 2 9.6814 10.3534 9.9867 11.3307 10.9641 11.6361 12.98 13.652 13.2854 14.6294 14.2627 14.9347 5.1824 5.9387 6.8742 6.1122 6.7513 7.3466 4.5274 3.5408 2.5182 1.9088 1.394 8.5147 10.1641 9.5701 11.1534 12.242 13.4627 12.8688 15.046 14.452 15.5407 1.3496 -1.401 0.1856 1.3099 -0.3432 -0.229 0.7221 -1.0137 0.9543 -0.805 -0.229 0.7221 -1.0137 0.3973 0.9543 -0.805 0.1856 -0.1316 -0.8721 0.8207 -0.6604 1.0324 0.2918 -1.1893 -1.9299 -0.2371 -1.7182 -0.0254 -0.7659 -1.3355 -1.5909 1.2883 1.5262 -1.4247 -0.8929 1.9299 -1.6011 1.5462 -1.2674 0.3169 -0.9336 -1.4625 1.2798 1.6228 0.4231 -2.5203 0.2221 -2.1773 0.565 -0.6347 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 11 11 12 13 15 16 18 18 19 20 21 22 24 24 25 26 27 28 7 12 7 11 12 13 15 16 17 17 19 20 21 22 23 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 564 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C60C100000000005801F400001E00100000000C0CC19E0431C6F3C99400A803246254008288202122200899203E6C988C66E2C4B19B963828EED61BC8E82790D0C30E80000002000200000000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-phenoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-phenoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3-phenoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-phenoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-phenoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-phenoxyphenyl)-1,3,4,9-tetrahydro-beta-carboline-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H21N3O2/c28-24(25-17-7-6-10-19(15-17)29-18-8-2-1-3-9-18)27-14-13-21-20-11-4-5-12-22(20)26-23(21)16-27/h1-12,15,26H,13-14,16H2,(H,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DSHUQCWFRVNOQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 383.16337692 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H21N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 383.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CC2=C1C3=CC=CC=C3N2)C(=O)NC4=CC(=CC=C4)OC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CC2=C1C3=CC=CC=C3N2)C(=O)NC4=CC(=CC=C4)OC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 383.16337692 29 0 0 0 0 0 0 0 1 -1