24793037 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 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 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 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 17 18 19 19 20 20 21 22 22 23 24 24 24 25 25 26 26 27 27 28 15 13 14 16 5 8 17 15 17 45 21 18 23 47 9 10 15 29 11 12 30 10 31 32 33 34 13 35 36 14 37 38 39 40 41 42 18 43 44 19 20 21 46 22 24 48 23 25 26 49 50 51 27 52 28 53 28 54 55 2 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 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 7.2371 6.7619 8.2619 6.877 9.2564 4.6783 5.5898 7.7619 4.6388 4.8467 6.7619 8.2619 6.2619 7.7619 6.568 6.2619 7.8551 5.2619 8.5983 4.6783 9.4643 3.732 3.732 4.9889 2.866 2.866 2 2 5.8713 7.4519 4.7251 4.0192 4.2718 5.1752 6.1793 6.8695 8.7368 8.7368 5.7869 5.7869 8.3445 7.6542 6.8445 6.1542 6.4621 8.5335 4.8709 10.0307 5.5783 5.1815 4.3996 2.866 2.866 1.4631 1.4631 -3.9506 1.4632 -1.1349 -2.2564 -1.2394 1.5245 -3.4153 -0.2689 -3.1063 -4.0845 -0.2689 0.5972 0.5972 1.4632 -3.2074 2.3292 -2.0484 2.3292 -2.7176 3.1339 -2.2176 2.8292 1.8292 4.0845 3.3292 1.3292 2.8292 1.8292 -3.9678 -0.8058 -2.4923 -3.1279 -4.3167 -4.6102 -0.4809 -0.8795 0.1986 0.9957 0.9957 0.1986 1.6752 2.0738 2.5412 2.9398 -1.7956 -3.3342 0.9351 -2.4698 3.8918 4.6738 4.2771 3.9492 0.7092 3.1392 1.5192 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 6 6 17 18 19 20 22 22 23 25 26 27 5 17 21 18 23 19 20 21 22 23 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 559 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA000000000000000000000001800000162C000003C400000000000005801FC00001E00180000000D28C19E043FF0F3C99000AA03377774009284232182201DD9213864988860F2C0D9D194A408789D02C8C8071080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[1-[(3-methyl-1H-indol-2-yl)methyl]-4-piperidyl]pyrazol-3-yl]cyclopropanecarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[1-[(3-methyl-1H-indol-2-yl)methyl]-4-piperidinyl]-3-pyrazolyl]cyclopropanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-[1-[(3-methyl-1<I>H</I>-indol-2-yl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[1-[(3-methyl-1H-indol-2-yl)methyl]-4-piperidyl]pyrazol-3-yl]cyclopropanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H27N5O/c1-15-18-4-2-3-5-19(18)24-20(15)14-26-12-9-17(10-13-26)27-21(8-11-23-27)25-22(28)16-6-7-16/h2-5,8,11,16-17,24H,6-7,9-10,12-14H2,1H3,(H,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GMMZBXFKXKCYJA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.22156050 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H27N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(NC2=CC=CC=C12)CN3CCC(CC3)N4C(=CC=N4)NC(=O)C5CC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(NC2=CC=CC=C12)CN3CCC(CC3)N4C(=CC=N4)NC(=O)C5CC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.22156050 28 0 0 0 0 0 0 0 1 -1