3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide

C103H116ClF12I6N32O9- — CID 158485239

About 3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide

3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide (PubChem CID 158485239) has the molecular formula C103H116ClF12I6N32O9- and a molecular weight of 2971.13 g/mol. Its IUPAC name is 3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide.

Molecular Properties

• Compound Name: 3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide
• PubChem CID: 158485239
• Molecular Formula: C103H116ClF12I6N32O9-
• Molecular Weight: 2971.13 g/mol
• Exact Mass: 2969.34
• IUPAC Name: 3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C.CN(C)CCN(C)c1nc(OCC(F)(F)F)c(N)cc1[N+](=O)[O-].CN(C)CCN(C)c1nc(OCC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N.CN(C)CCN(C)c1nc(OCC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-].Cn1cc(-c2ccnc(Cl)n2)c2ccccc21.I.II.I[I-]I
• InChI: InChI=1S/C28H31F3N8O2.C25H27F3N8O3.C25H29F3N8O.C13H10ClN3.C12H18F3N5O3.I3.I2.HI/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23;1-33(2)11-12-34(3)22-21(36(37)38)13-19(23(32-22)39-15-25(26,27)28)31-24-29-10-9-18(30-24)17-14-35(4)20-8-6-5-7-16(17)20;1-34(2)11-12-35(3)22-18(29)13-20(23(33-22)37-15-25(26,27)28)32-24-30-10-9-19(31-24)17-14-36(4)21-8-6-5-7-16(17)21;1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11;1-18(2)4-5-19(3)10-9(20(21)22)6-8(16)11(17-10)23-7-12(13,14)15;1-3-2;1-2;/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35);5-10,13-14H,11-12,15H2,1-4H3,(H,29,30,31);5-10,13-14H,11-12,15,29H2,1-4H3,(H,30,31,32);2-8H,1H3;6H,4-5,7,16H2,1-3H3;;;1H/q;;;;;-1
• InChIKey: WSMITLAKAISPRK-UHFFFAOYSA-N
• XLogP: 19.72
• TPSA: 440.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 38
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2971.13
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide?

The IUPAC name of 3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide (CID 158485239) is 3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide.

What is the SMILES notation for 3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide?

The canonical SMILES for 3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C.CN(C)CCN(C)c1nc(OCC(F)(F)F)c(N)cc1[N+](=O)[O-].CN(C)CCN(C)c1nc(OCC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N.CN(C)CCN(C)c1nc(OCC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-].Cn1cc(-c2ccnc(Cl)n2)c2ccccc21.I.II.I[I-]I.

What is the InChIKey of 3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide?

The InChIKey is WSMITLAKAISPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2.C25H27F3N8O3.C25H29F3N8O.C13H10ClN3.C12H18F3N5O3.I3.I2.HI/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23;1-33(2)11-12-34(3)22-21(36(37)38)13-19(23(32-22)39-15-25(26,27)28)31-24-29-10-9-18(30-24)17-14-35(4)20-8-6-5-7-16(17)20;1-34(2)11-12-35(3)22-18(29)13-20(23(33-22)37-15-25(26,27)28)32-24-30-10-9-19(31-24)17-14-36(4)21-8-6-5-7-16(17)21;1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11;1-18(2)4-5-19(3)10-9(20(21)22)6-8(16)11(17-10)23-7-12(13,14)15;1-3-2;1-2;/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35);5-10,13-14H,11-12,15H2,1-4H3,(H,29,30,31);5-10,13-14H,11-12,15,29H2,1-4H3,(H,30,31,32);2-8H,1H3;6H,4-5,7,16H2,1-3H3;;;1H/q;;;;;-1;;.

What are the key properties of 3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide?

3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide has a molecular weight of 2971.13 g/mol, XLogP of 19.72, 38 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloropyrimidin-4-yl)-1-methylindole;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine;2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 158485239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).