70510185 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 8 8 8 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 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 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 19 20 22 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 29 18 25 21 24 20 21 8 10 14 13 14 22 28 9 12 11 15 11 17 16 13 30 31 32 33 20 21 34 35 18 36 19 37 19 38 22 23 26 39 27 40 41 42 43 44 29 45 46 47 48 29 49 50 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 2.672 5.3107 6.0612 4.4446 6.6767 8.3822 8.6826 6.9857 6.1767 5.6767 5.3677 8.0011 8.704 7.3617 6.1767 4.3523 4.9917 3.6493 3.9712 7.0417 5.3107 7.7022 7.3822 4.4446 2 8.0427 4.4446 9.3431 9.0231 8.5235 7.7615 9.2522 9.0832 6.7873 6.3887 4.1675 5.1901 3.5581 6.7743 3.8341 4.2326 1.5408 1.5834 2.4592 7.8443 5.0646 4.4446 3.8246 9.951 9.4326 -0.0525 3.36 -2.6075 1.86 -0.6788 -1.2548 -2.9652 0.2723 0.86 -0.6788 0.2723 0.5045 -0.2642 -1.4635 1.86 0.5045 -1.4635 -0.2642 -1.2548 -2.411 2.36 -3.1618 -4.1092 3.86 -0.7931 -4.86 4.86 -3.716 -4.6634 0.8384 1.0763 -0.5538 0.2263 1.7524 2.4426 1.0963 -2.0509 -1.7172 -4.2311 3.9677 3.2774 -0.3764 -1.2522 -1.2097 -5.4474 4.86 5.48 4.86 -3.5942 -5.129 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 9 10 10 11 16 17 18 22 23 26 28 8 10 22 28 9 11 11 17 16 18 19 19 23 26 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 652 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000001600000003C408000000000005801FC00001E00000000000C0CE19E063FCEF30C1400A803B6F76C0082882137222009D821BE6CD80C26F2C4FDBB86312864C011C8E987BCD9F39E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[7-methoxy-1-(pyridine-2-carbonyl)-3,4-dihydropyrimido[1,6-a]indol-5-yl]acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[7-methoxy-1-[oxo(2-pyridinyl)methyl]-3,4-dihydropyrimido[1,6-a]indol-5-yl]acetic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[7-methoxy-1-(pyridine-2-carbonyl)-3,4-dihydropyrimido[1,6-a]indol-5-yl]acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[7-methoxy-1-(pyridine-2-carbonyl)-3,4-dihydropyrimido[1,6-a]indol-5-yl]acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(7-methoxy-1-pyridin-2-ylcarbonyl-3,4-dihydropyrimido[1,6-a]indol-5-yl)ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(7-methoxy-1-picolinoyl-3,4-dihydropyrimid[1,6-a]indol-5-yl)acetic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H21N3O4/c1-3-29-20(26)13-16-15-12-14(28-2)7-8-18(15)25-19(16)9-11-24-22(25)21(27)17-6-4-5-10-23-17/h4-8,10,12H,3,9,11,13H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 INHSNTDEMLLJOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.15320616 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H21N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)CC1=C2CCN=C(N2C3=C1C=C(C=C3)OC)C(=O)C4=CC=CC=N4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)CC1=C2CCN=C(N2C3=C1C=C(C=C3)OC)C(=O)C4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.15320616 29 0 0 0 0 0 0 0 1 -1