376179 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 17 8 7 7 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 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 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 7 8 8 9 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 20 21 22 23 23 23 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 34 34 35 36 36 36 37 37 37 38 38 38 39 39 39 79 19 78 8 12 23 9 16 40 17 26 27 18 28 29 10 22 9 10 13 11 12 24 25 22 30 17 19 20 18 19 21 20 21 41 42 43 44 45 46 31 47 48 49 32 50 33 51 36 52 53 37 54 55 38 56 57 39 58 59 34 60 35 61 33 62 63 35 64 65 66 67 68 69 70 71 72 73 74 75 76 77 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 2 2 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 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 5.3688 9.1237 3.1182 5.2111 9.4838 7.1163 4.284 3.9239 4.9021 3.6149 2.6208 2.3145 5.5712 7.8365 7.4764 6.1892 8.5056 7.7854 8.1455 6.8584 6.4983 5.2622 3.1165 1.9392 1.3053 10.1529 9.7928 7.4253 6.1381 6.5866 5.9472 0.925 0.6058 7.2896 6.9677 11.1311 10.771 6.7562 5.469 4.7962 7.9799 8.7379 8.3328 8.1671 6.6668 6.0834 3.7365 3.1154 2.4965 2.1371 1.121 9.6271 10.3852 9.7712 9.1788 7.9727 7.807 5.6124 6.3704 6.7714 5.7488 0.5115 0 7.8955 7.3808 11.26 11.7375 11.0022 10.8999 11.3774 10.6421 7.2169 6.3413 6.2954 5.9298 5.0542 5.0083 9.3153 6.3688 0 7.3706 5.9622 6.5389 5.6764 9.6 3.6858 5.38 5.5879 4.4289 4.4315 5.3772 4.8447 6.2116 7.9058 6.7468 5.4685 8.8569 7.1627 6.0037 7.6979 3.8937 6.9622 3.652 5.6089 4.9332 6.6274 10.5511 9.3921 5.077 3.1089 3.8603 4.8454 4.3083 3.3176 5.1411 6.8353 11.2942 10.1352 6.9997 5.1399 4.8936 8.5658 9.3454 5.414 8.1586 6.9632 7.5822 6.9611 3.0644 6.2009 4.6047 4.3584 7.247 6.7137 10.26 11.0396 9.0636 8.8172 5.6688 2.5215 3.3983 4.9772 4.4395 2.8553 4.5347 5.27 5.7476 6.2289 6.9642 7.4418 11.7091 11.755 10.8794 10.5501 10.596 9.7204 7.9602 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 22 24 25 30 31 32 34 8 12 10 22 9 10 13 11 12 24 25 22 30 19 20 19 21 20 21 31 32 33 34 35 33 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 705 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FA0000400000000000000000000000001600000003C60C1000000000058B1FE00001E00100800000C0CC19E0432C6F3CC1200A0032462440082802421322008D8203C7C980866E2C2D1D394740866D011C8D807B0C0E00E00400240000A00000080048000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-bis(diethylaminomethyl)-4-[(10-methylindolo[3,2-b]quinolin-11-yl)amino]phenol;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-bis(diethylaminomethyl)-4-[(10-methyl-11-indolo[3,2-b]quinolinyl)amino]phenol;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-bis(diethylaminomethyl)-4-[(10-methylindolo[3,2-b]quinolin-11-yl)amino]phenol;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-bis(diethylaminomethyl)-4-[(10-methylindolo[3,2-b]quinolin-11-yl)amino]phenol;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-bis(diethylaminomethyl)-4-[(10-methylindolo[3,2-b]quinolin-11-yl)amino]phenol;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,6-bis(diethylaminomethyl)-4-[(10-methylquindolin-11-yl)amino]phenol;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H39N5O.ClH/c1-6-36(7-2)20-22-18-24(19-23(32(22)38)21-37(8-3)9-4)33-29-25-14-10-12-16-27(25)34-30-26-15-11-13-17-28(26)35(5)31(29)30;/h10-19,38H,6-9,20-21H2,1-5H3,(H,33,34);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MBGRQOWLEBZBCK-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 545.2921386 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H40ClN5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 546.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CC1=CC(=CC(=C1O)CN(CC)CC)NC2=C3C(=NC4=CC=CC=C42)C5=CC=CC=C5N3C.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CC1=CC(=CC(=C1O)CN(CC)CC)NC2=C3C(=NC4=CC=CC=C42)C5=CC=CC=C5N3C.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 545.2921386 39 0 0 0 0 0 0 0 2 -1