68282782 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 8 8 7 7 7 7 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 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 17 17 18 19 20 20 20 21 21 21 15 20 16 21 7 8 11 5 10 17 19 18 35 36 10 22 23 9 13 12 14 24 25 12 26 27 15 28 16 29 16 18 30 19 31 32 33 34 37 38 39 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 2 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 2 2 5.5443 7.1441 8.0957 6.8396 5.855 4.5981 4.5981 6.8335 6.1279 5.5443 3.732 3.732 2.866 2.866 6.5577 7.1469 8.0974 2 2 5.2411 5.8344 7.4473 6.854 6.7479 5.7369 3.732 3.732 5.9377 8.5997 1.38 2 2.62 7.2552 6.2333 2.62 2 1.38 0.9708 2.9708 1.1661 -0.9412 -1.2485 -3.5108 0.2156 1.4708 2.4708 0.0094 1.9708 2.7756 0.9708 2.9708 1.4708 2.4708 -1.7512 -2.5592 -2.2485 -0.0292 3.9708 0.1282 -0.4041 0.0967 0.629 1.9708 3.3649 0.3508 3.5908 -1.7523 -2.6121 -0.0292 -0.6492 -0.0292 -3.9708 -3.6408 3.9708 4.5908 3.9708 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 8 8 9 9 11 13 14 15 17 18 8 11 5 17 19 9 13 12 14 12 15 16 16 18 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 344 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B000000000000000000000000000000162C0000030000000000000005801FC00001E00180000000C0CC19E063EC6F34C1400A20334674400928C2031B22018D8203EFC980D66E2C4F1DB94B42A66D819CAE807B0D0B30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(5,6-dimethoxyindol-1-yl)ethyl]pyrazol-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(5,6-dimethoxy-1-indolyl)ethyl]-4-pyrazolamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(5,6-dimethoxyindol-1-yl)ethyl]pyrazol-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(5,6-dimethoxyindol-1-yl)ethyl]pyrazol-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(5,6-dimethoxyindol-1-yl)ethyl]pyrazol-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[2-(5,6-dimethoxyindol-1-yl)ethyl]pyrazol-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18N4O2/c1-20-14-7-11-3-4-18(13(11)8-15(14)21-2)5-6-19-10-12(16)9-17-19/h3-4,7-10H,5-6,16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QGXVBMKHNQMUAF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.14297583 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H18N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C=CN2CCN3C=C(C=N3)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C=CN2CCN3C=C(C=N3)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.14297583 21 0 0 0 0 0 0 0 1 -1