70311838 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 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 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 2 3 3 3 4 4 5 5 5 6 7 7 7 7 8 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 19 20 21 21 22 22 23 23 23 24 24 25 10 5 10 27 12 21 22 6 20 6 9 26 11 8 10 28 29 14 15 30 31 32 16 33 16 20 17 18 19 18 34 19 35 36 23 37 38 39 40 41 24 42 25 43 44 45 46 25 47 48 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 2 6 9 26 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 7.1962 8.0622 12.3923 10.6603 8.9282 9.7942 6.3301 5.4641 8.9282 7.1962 9.7942 11.5263 3.732 5.4641 4.5981 10.6603 2.866 4.5981 3.732 11.5263 13.3059 12.4968 2 13.975 13.475 8.9282 8.0622 6.7287 5.9316 8.3082 8.9282 9.5482 9.2573 6.001 4.5981 10.6603 2.4675 3.2646 4.5981 3.1951 12.0632 13.4348 12.0361 2.31 1.4631 1.69 14.5916 13.7272 -1.8512 -0.3512 1.1488 -0.8512 -0.8512 -0.3512 -0.3512 -0.8512 -1.8512 -0.8512 0.6488 0.6488 -1.8512 -1.8512 -0.3512 1.1488 -2.3512 -2.3512 -0.8512 -0.3512 0.742 2.1433 -1.8512 1.4852 2.3512 -0.2312 0.2688 0.1237 0.1237 -1.8512 -2.4712 -1.8512 0.9588 -2.1612 0.2688 1.7688 -2.8262 -2.8262 -2.9712 -0.5412 -0.6612 0.1356 2.5582 -1.3143 -1.5412 -2.3882 1.4204 2.9176 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 6 8 8 11 12 12 13 13 14 15 21 22 24 21 22 6 20 2 11 14 15 16 16 20 18 19 18 19 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 413 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000001600000003C400000000000000001F000001E00100000000C28C19E043EC093CC1000A8033577540082802031122008D8A13874980860F2C09591942008609600C8C8071888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-ethylphenyl)-N-[(1R)-1-(5-pyrrol-1-yl-2-pyridyl)ethyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-ethylphenyl)-N-[(1R)-1-[5-(1-pyrrolyl)-2-pyridinyl]ethyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-ethylphenyl)-<I>N</I>-[(1<I>R</I>)-1-(5-pyrrol-1-ylpyridin-2-yl)ethyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-ethylphenyl)-N-[(1R)-1-(5-pyrrol-1-ylpyridin-2-yl)ethyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-ethylphenyl)-N-[(1R)-1-(5-pyrrol-1-ylpyridin-2-yl)ethyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-ethylphenyl)-N-[(1R)-1-(5-pyrrol-1-yl-2-pyridyl)ethyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23N3O/c1-3-17-6-8-18(9-7-17)14-21(25)23-16(2)20-11-10-19(15-22-20)24-12-4-5-13-24/h4-13,15-16H,3,14H2,1-2H3,(H,23,25)/t16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YRYANDOSCYDAAZ-MRXNPFEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.184112366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)CC(=O)NC(C)C2=NC=C(C=C2)N3C=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)CC(=O)N[C@H](C)C2=NC=C(C=C2)N3C=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.184112366 25 1 1 0 0 0 0 0 1 -1