16687813 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 49 8 8 8 8 8 8 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 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 20 21 21 21 22 22 22 2 3 4 8 9 10 17 18 19 11 14 12 15 13 16 17 23 18 24 19 25 26 27 28 29 30 31 32 33 34 20 21 22 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 2 2 2 2 1 2 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 8 2 14 11 17 23 1 1 9 3 15 12 18 24 1 1 10 4 16 13 19 25 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 5.4641 6.3301 4.5981 5.4641 7.1962 2.866 6.3301 7.1962 4.5981 4.5981 8.0622 3.732 4.5981 7.1962 5.4641 3.732 8.0622 2.866 5.4641 8.9282 2 5.4641 8.5991 3.732 4.0611 6.5762 7.1962 7.8162 5.7741 6.001 5.1541 4.042 3.1951 3.422 9.2382 9.4651 8.6182 2.31 1.4631 1.69 4.8441 5.4641 6.0841 0.69 1.19 1.19 -0.31 2.69 1.19 -1.81 0.69 2.19 -0.81 1.19 2.69 -1.81 -0.31 2.69 -0.31 2.19 2.19 -2.31 2.69 2.69 -3.31 0.88 3.31 -2.12 -0.31 -0.93 -0.31 2.1531 3 3.2269 0.2269 -0 -0.8469 2.1531 3 3.2269 3.2269 3 2.1531 -3.31 -3.93 -3.31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 454 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000001000000000000000000000000000000000000000000000000001A000000000008048080000200000000008800A05200000000002020000008000000480000000001000000000000000801020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-bis[(Z)-1-methyl-3-oxo-but-1-enoxy]indiganyloxypent-3-en-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]indiganyloxy-3-penten-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-4-bis[[(<I>Z</I>)-4-oxopent-2-en-2-yl]oxy]indiganyloxypent-3-en-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]indiganyloxypent-3-en-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-bis[[(Z)-4-oxidanylidenepent-2-en-2-yl]oxy]indiganyloxypent-3-en-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-4-bis[(Z)-3-keto-1-methyl-but-1-enoxy]indiganyloxypent-3-en-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/3C5H8O2.In/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3-; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SKWCWFYBFZIXHE-LNTINUHCSA-K Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.0376922 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H21InO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.14 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)C)O[In](OC(=CC(=O)C)C)OC(=CC(=O)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C(=C/C(=O)C)/O[In](O/C(=C\C(=O)C)/C)O/C(=C\C(=O)C)/C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.0376922 22 0 0 0 3 3 0 0 1 -1