69123583 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 8 8 8 7 7 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 24 25 25 25 26 26 26 11 12 13 18 27 55 27 7 8 9 14 20 25 10 28 29 11 30 31 12 32 33 13 34 35 36 37 38 39 40 41 15 16 17 21 19 24 22 26 22 23 20 27 42 23 43 44 45 46 47 48 49 50 51 52 53 54 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 2 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 5.4921 3.7601 4.4411 5.8424 5.4921 2.9511 5.4921 6.3582 4.6261 4.6261 6.3582 4.6261 4.6261 3.7601 3.7601 4.5691 2.894 3.7601 4.2601 3.2601 4.6261 2.894 4.6261 5.5202 2 2.028 4.8479 6.1027 5.7042 6.9687 6.5702 4.414 4.0155 4.0155 4.414 6.5702 6.9687 4.0155 4.414 5.2367 4.8382 2.8956 5.163 2.3571 5.163 5.3286 6.1098 5.7117 1.8084 1.4103 2.1916 2.338 1.4911 1.718 4.8056 -6.3815 -1.3815 5.8799 4.8618 -4.3815 3.2063 -3.3815 -4.8815 -4.8815 -2.8815 -5.8815 -5.8815 -1.8815 2.6185 1.6185 3.2063 1.1185 -0.3815 4.1573 4.1573 1.1185 0.1185 0.1185 2.8973 2.8973 1.6185 4.9664 -3.4892 -2.7989 -4.9892 -4.2989 -4.2989 -4.9892 -2.7738 -3.4641 -6.4641 -5.7738 -5.7738 -6.4641 -1.9892 -1.2989 4.6589 1.4285 -0.1915 -0.1915 2.3076 2.7057 3.4869 3.4869 2.7057 2.3076 2.1554 1.9285 1.0816 6.3815 8 8 8 8 8 8 8 8 8 8 8 6 6 14 15 15 16 17 18 18 19 21 14 20 16 17 21 19 22 22 23 20 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 483 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003C400000000000000001C000001E00000800000C0CE19E063E8E930C1600A80334F74C0082882035202008D8212E4CD80E26FAC4B59B8779A8E6C011D8F9C7BCD8F38EA0000100001000004000020000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dimethyl-5-[2-methyl-4-(3-morpholinopropoxy)phenyl]pyrrole-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dimethyl-5-[2-methyl-4-[3-(4-morpholinyl)propoxy]phenyl]-3-pyrrolecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dimethyl-5-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]pyrrole-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dimethyl-5-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]pyrrole-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dimethyl-5-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]pyrrole-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dimethyl-5-[2-methyl-4-(3-morpholinopropoxy)phenyl]pyrrole-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H28N2O4/c1-15-13-17(27-10-4-7-23-8-11-26-12-9-23)5-6-18(15)20-16(2)19(21(24)25)14-22(20)3/h5-6,13-14H,4,7-12H2,1-3H3,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WOUPSGHGQMXIFQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.20490738 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H28N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)OCCCN2CCOCC2)C3=C(C(=CN3C)C(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)OCCCN2CCOCC2)C3=C(C(=CN3C)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.20490738 27 0 0 0 0 0 0 0 1 -1