44142269 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 8 8 8 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 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 2 2 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 33 18 26 19 27 25 56 7 8 12 6 7 9 8 10 11 13 16 17 14 34 20 21 22 23 15 35 15 25 36 18 37 24 38 19 24 28 39 29 40 30 41 31 42 43 44 45 27 46 47 48 49 32 50 32 51 33 52 33 53 54 55 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 9.1708 9.1708 2.1926 4.6039 5.6787 4.771 5.5757 4.1031 6.5448 4.4603 6.32 4.2003 3.1246 3.4818 2.8139 7.4108 6.5448 8.2768 8.2768 7.2705 6.1138 3.2061 4.7909 7.4108 3.1711 10.0768 10.0768 8.0148 6.8581 2.8026 4.3873 7.8086 3.3932 4.8744 2.7105 2.2073 7.4108 6.0078 7.3984 5.5244 2.84 5.4072 7.4108 3.7849 3.1917 10.2859 10.6877 10.6877 10.2859 8.6041 6.7302 2.1862 4.7535 8.27 3.1429 2 0.2828 2.3521 3.036 -0.8805 0.3174 0.7225 -0.6713 -0.0218 0.8174 1.6731 -1.3391 -1.7954 0.1845 1.8793 1.135 0.3174 1.8174 0.8174 1.8174 -1.0285 -2.3176 -1.9034 -2.6024 2.3174 2.8298 0.7966 1.8382 -1.6963 -2.9855 -2.8184 -3.5174 -2.6748 -3.6253 2.1345 -0.277 1.2628 -0.3026 2.1274 -0.4218 -2.5103 -1.4031 -2.5355 2.9374 2.9172 3.4495 0.2129 0.9027 1.7322 2.4219 -1.5037 -3.5922 -2.8853 -4.0177 -3.0889 -4.1926 3.6253 8 8 8 8 8 8 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 6 6 8 9 9 10 11 11 12 12 13 14 16 17 18 19 20 21 22 23 28 29 30 31 7 8 6 7 8 10 13 16 17 14 20 21 22 23 15 15 18 24 19 24 28 29 30 31 32 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 630 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000001600000003460C182000000005891F400001E00000800000C0CA19E0230C6F30C1600A0032462440082882021222008982036EC980D36E2C4B19B86782AE4C011CAF80790D0F30EA8000300000240005000060000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-diphenyl-indol-5-yl]methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-diphenyl-5-indolyl]methanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-diphenylindol-5-yl]methanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-diphenylindol-5-yl]methanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-diphenyl-indol-5-yl]methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-diphenyl-indol-5-yl]methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H23NO3/c31-19-20-11-13-25-24(17-20)28(22-12-14-26-27(18-22)33-16-15-32-26)29(21-7-3-1-4-8-21)30(25)23-9-5-2-6-10-23/h1-14,17-18,31H,15-16,19H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WGJZVPWLMYEXKO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 433.16779360 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H23NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 433.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COC2=C(O1)C=CC(=C2)C3=C(N(C4=C3C=C(C=C4)CO)C5=CC=CC=C5)C6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COC2=C(O1)C=CC(=C2)C3=C(N(C4=C3C=C(C=C4)CO)C5=CC=CC=C5)C6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 433.16779360 33 0 0 0 0 0 0 0 1 -1