60691 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 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 2 4 9 5 8 18 19 7 20 21 6 11 10 12 13 22 23 10 24 15 16 25 14 26 17 27 28 29 30 17 33 18 31 19 32 34 35 36 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 4.9889 4.6783 7.9244 4.3211 3.732 3.732 4.6318 5.2619 5.9674 4.6783 2.866 2.866 3.9639 2 6.2781 6.6353 2 7.2566 7.6138 3.9385 3.7742 5.0143 5.1787 5.8819 4.8709 2.866 2.866 3.5024 3.5498 4.4254 5.864 6.4427 1.4631 1.4631 7.4492 8.0279 -0.1581 0.7925 -0.7767 -0.9024 1.0972 2.0972 -1.8529 1.5972 -0.3643 2.4019 0.5972 2.5972 -2.5972 1.0972 -1.3148 0.38 2.0972 -1.521 0.1738 -0.4145 -1.1944 -2.3408 -1.5609 1.5972 2.9912 -0.0228 3.2172 -2.1831 -3.0587 -3.0112 -1.7763 0.9693 0.7872 2.4072 -2.1103 0.6353 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 6 6 8 9 9 11 12 14 15 16 5 8 18 19 6 11 10 12 10 15 16 14 17 17 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 275 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E07B00000000000000000000000000000001600000003C400000000000005801FC00001C00080000000C08C11E043EC0F2081000A0033467440092842031022018D8203864980820E2C0D1D1842408608800C8C8071080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-propyl-N-(4-pyridyl)indol-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-propyl-N-pyridin-4-yl-1-indolamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-propyl-<I>N</I>-pyridin-4-ylindol-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-propyl-N-pyridin-4-ylindol-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-propyl-N-pyridin-4-yl-indol-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 indol-1-yl-propyl-(4-pyridyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H17N3/c1-2-12-18(15-7-10-17-11-8-15)19-13-9-14-5-3-4-6-16(14)19/h3-11,13H,2,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OTPPJICEBWOCKD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.142247555 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H17N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN(C1=CC=NC=C1)N2C=CC3=CC=CC=C32 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN(C1=CC=NC=C1)N2C=CC3=CC=CC=C32 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.142247555 19 0 0 0 0 0 0 0 1 -1