661336 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 7 7 7 7 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 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 13 14 14 15 15 16 17 17 18 5 6 9 10 13 27 9 16 11 16 7 19 20 8 21 22 8 23 24 25 26 10 11 12 13 14 15 17 28 18 29 30 18 31 32 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 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 6.6498 4.5274 7.0547 5.7123 7.5972 6.0527 7.5856 6.6311 6.3518 5.3364 5.0274 4.0274 3.7183 3.3424 2.7029 6.7328 2.3219 2 7.7331 8.213 5.5872 5.5968 8.203 7.7075 6.8767 6.0906 4.5274 3.5408 2.5182 7.1459 1.9088 1.394 0.6523 0.0533 -1.0709 -2.2703 0.9723 1.4545 1.9723 2.2703 -0.3022 -0.5345 -1.4855 -1.4855 -0.5345 -2.2703 -0.3022 -2.0616 -2.0616 -1.0709 0.3674 1.0443 1.864 1.0344 1.9146 2.5802 2.8395 2.574 0.6733 -2.8577 0.2896 -2.5239 -2.5239 -0.9397 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 9 10 11 12 12 13 14 15 17 10 13 9 16 11 16 10 11 12 13 14 15 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 302 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0738000000000000000000000000000000162C000003C400000000000005801FE00001C00100000000C08C11E0435F0F7C99000A0032663640082802D3112A009D9203874988868E2C0D9D1942408689002C8C8271080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-pyrrolidinyl)-5H-pyrimido[5,4-b]indole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pyrrolidin-1-yl-5<I>H</I>-pyrimido[5,4-b]indole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pyrrolidino-5H-pyrimid[5,4-b]indole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H14N4/c1-2-6-11-10(5-1)12-13(17-11)14(16-9-15-12)18-7-3-4-8-18/h1-2,5-6,9,17H,3-4,7-8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BQKNVBNXIKOWPY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.121846464 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H14N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(C1)C2=NC=NC3=C2NC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(C1)C2=NC=NC3=C2NC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.121846464 18 0 0 0 0 0 0 0 1 -1