23723566 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 51 52 53 54 55 56 57 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 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 27 28 28 28 27 5 9 14 7 16 45 26 27 54 6 7 29 11 12 13 8 10 15 10 30 31 32 33 34 35 36 37 38 39 40 41 42 17 43 44 16 18 19 22 23 20 46 21 47 21 48 49 24 50 25 51 26 52 26 53 28 55 56 57 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 2 6 7 29 3 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 51 52 53 54 55 56 57 12.0027 7.0547 4.5274 10.72 6.3518 6.6498 5.3364 5.0274 6.7328 5.7123 6.9478 7.6044 5.6952 8.0321 4.0274 3.7183 8.704 3.3424 2.7029 2.3219 2 9.6814 8.3987 10.3534 9.0707 10.048 11.6974 12.3693 6.957 6.7513 7.3466 5.1824 5.9387 7.5396 7.1325 6.356 7.4196 8.1962 7.7891 5.88 5.1034 5.5105 8.5566 7.7976 4.5274 3.5408 2.5182 1.9088 1.394 9.8707 7.7928 10.9593 8.8814 10.5307 11.9102 12.786 12.8285 -1.2551 0.3316 1.4558 -2.419 1.1002 2.0548 0.868 -0.0831 -0.6591 -0.8678 3.0094 1.7568 2.3528 0.5432 -0.0831 0.868 -0.1973 -0.8678 1.1002 -0.6591 0.3316 0.0144 -1.1496 -0.7262 -1.8901 -1.6784 -2.2073 -2.9479 1.235 -1.2788 -0.7469 -1.1896 -1.445 2.8246 3.6012 3.1941 1.165 1.5721 2.3486 2.9447 2.5376 1.761 0.8738 1.1172 2.0758 -1.4552 1.6921 -1.1214 0.4628 0.6048 -1.2808 -0.595 -2.4805 -3.0094 -3.3645 -3.407 -2.5312 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 7 8 15 15 16 17 17 18 19 20 22 23 24 25 7 16 6 8 15 16 18 19 22 23 20 21 21 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 549 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000001600000003C608000000000005801F400001E00100000000E28C19E0432C0F3C99000A803257254008280202102200899203864980860E2C09191942008609400C8C8071080C00F88000000000200001000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(1-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(1-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[(1-<I>tert</I>-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(1-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(1-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(1-tert-butyl-1,3,4,9-tetrahydro-beta-carbolin-2-yl)methyl]phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H29N3O/c1-16(28)25-18-11-9-17(10-12-18)15-27-14-13-20-19-7-5-6-8-21(19)26-22(20)23(27)24(2,3)4/h5-12,23,26H,13-15H2,1-4H3,(H,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZXRXZGRSZBBFGN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.231062557 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H29N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC=C(C=C1)CN2CCC3=C(C2C(C)(C)C)NC4=CC=CC=C34 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC=C(C=C1)CN2CCC3=C(C2C(C)(C)C)NC4=CC=CC=C34 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 48.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 375.231062557 28 1 0 1 0 0 0 0 1 -1