58285044 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 8 8 8 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 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 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 27 27 27 28 28 29 29 31 32 32 32 33 33 33 34 34 34 35 35 35 22 34 26 35 30 8 9 12 9 15 27 30 55 28 32 33 10 36 37 11 14 38 39 13 16 13 40 41 19 20 17 18 17 42 43 21 25 22 44 24 45 23 46 26 29 30 26 47 31 48 28 51 52 49 50 31 53 54 56 57 58 59 60 61 62 63 64 65 66 67 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 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 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 13.0473 15.0043 6.3301 12.4725 10.6603 5.4641 2.866 12.7832 11.5263 13.7617 11.5263 13.0561 12.4725 14.0723 9.7942 10.6603 9.7942 8.9282 13.4045 15.0508 8.0622 13.7151 7.1962 15.3615 8.9282 14.6937 4.5981 3.732 7.1962 6.3301 8.0622 2 2.866 13.358 15.9828 12.1693 12.7626 14.3755 13.7822 13.6761 12.6651 10.6603 9.2573 12.7978 15.4649 8.0622 15.9682 9.4651 3.3335 4.1306 4.9966 4.1996 6.6592 8.0622 5.4641 1.69 1.4631 2.31 3.486 2.866 2.246 12.7686 13.5506 13.9473 15.855 16.5895 16.1107 -2.7003 -3.1127 3.1508 1.8461 1.6508 1.6508 2.1508 0.8956 2.1508 0.6893 3.1508 2.6508 3.4556 -0.2612 2.1508 3.6508 3.1508 1.6508 -1.0055 -0.4674 2.1508 -1.956 1.6508 -1.4179 0.6508 -2.1622 2.1508 1.6508 0.6508 2.1508 0.1508 1.6508 3.1508 -3.6508 -3.319 0.8082 0.2759 0.7767 1.309 2.6508 4.0449 4.2708 3.4608 -0.8776 -0.0059 2.7708 -1.5458 0.3408 1.1759 1.1759 2.6258 2.6258 0.3408 -0.4692 1.0308 2.1878 1.3408 1.1139 3.1508 3.7708 3.1508 -3.8434 -4.2401 -3.4582 -3.9256 -3.4468 -2.7123 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 9 11 11 12 14 14 15 16 18 18 19 20 21 22 23 24 25 29 9 12 9 15 11 13 16 13 19 20 17 17 21 25 22 24 23 26 29 26 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 662 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001600000003C608000000000005801FC00001E00100000000C0CC19F063FB6DFCC1400A803377774008288293522A009D8A13EECD88D6EF2C4BD9B94312A6CD613CAE9A798D9F29E20000300000040004000060000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-pyrrolo[2,3-b]pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyridin-6-yl]-<I>N</I>-[2-(dimethylamino)ethyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(dimethylamino)ethyl]-3-(1-homoveratrylpyrrolo[2,3-b]pyridin-6-yl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H32N4O3/c1-31(2)17-14-29-28(33)23-7-5-6-22(19-23)24-10-9-21-13-16-32(27(21)30-24)15-12-20-8-11-25(34-3)26(18-20)35-4/h5-11,13,16,18-19H,12,14-15,17H2,1-4H3,(H,29,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VCCYWSLRRGOGAE-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 2021.05.07 472.24744090 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H32N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCNC(=O)C1=CC=CC(=C1)C2=NC3=C(C=C2)C=CN3CCC4=CC(=C(C=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCNC(=O)C1=CC=CC(=C1)C2=NC3=C(C=C2)C=CN3CCC4=CC(=C(C=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.24744090 35 0 0 0 0 0 0 0 1 -1