lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide

C92H95BCl3FLiN15O13 — CID 159206961

About lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide

lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide (PubChem CID 159206961) has the molecular formula C92H95BCl3FLiN15O13 and a molecular weight of 1762.98 g/mol. Its IUPAC name is lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide.

Molecular Properties

• Compound Name: lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide
• PubChem CID: 159206961
• Molecular Formula: C92H95BCl3FLiN15O13
• Molecular Weight: 1762.98 g/mol
• Exact Mass: 1760.66
• IUPAC Name: lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide
• SMILES: CCOC(=O)c1cc2cc(-c3cc(Cl)c4cnccc4n3)ccc2n1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1C.CO.COc1cc(-c2ccc3c(c2)cc(C(=O)NC2CCN(C)CC2)n3C)nc2ccncc12.COc1cc(-c2ccc3c(c2)cc(C(=O)O)n3C)nc2ccncc12.Clc1cc(Cl)c2cnccc2n1.[2H]CF.[Li+].[NH-]O
• InChI: InChI=1S/C25H27N5O2.C20H16ClN3O2.C19H15N3O3.C18H24BNO4.C8H4Cl2N2.CH3F.CH4O.Li.H2NO/c1-29-10-7-18(8-11-29)27-25(31)23-13-17-12-16(4-5-22(17)30(23)2)21-14-24(32-3)19-15-26-9-6-20(19)28-21;1-3-26-20(25)19-9-13-8-12(4-5-18(13)24(19)2)17-10-15(21)14-11-22-7-6-16(14)23-17;1-22-16-4-3-11(7-12(16)8-17(22)19(23)24)15-9-18(25-2)13-10-20-6-5-14(13)21-15;1-7-22-16(21)15-11-12-10-13(8-9-14(12)20(15)6)19-23-17(2,3)18(4,5)24-19;9-6-3-8(10)12-7-1-2-11-4-5(6)7;2*1-2;;1-2/h4-6,9,12-15,18H,7-8,10-11H2,1-3H3,(H,27,31);4-11H,3H2,1-2H3;3-10H,1-2H3,(H,23,24);8-11H,7H2,1-6H3;1-4H;1H3;2H,1H3;;1-2H/q;;;;;;;+1;-1/i;;;;;1D
• InChIKey: KPZUAVGYTMYMEV-MQTHTPQTSA-N
• XLogP: 14.95
• TPSA: 346.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1762.98
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide?

The IUPAC name of lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide (CID 159206961) is lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide.

What is the SMILES notation for lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide?

The canonical SMILES for lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide is CCOC(=O)c1cc2cc(-c3cc(Cl)c4cnccc4n3)ccc2n1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1C.CO.COc1cc(-c2ccc3c(c2)cc(C(=O)NC2CCN(C)CC2)n3C)nc2ccncc12.COc1cc(-c2ccc3c(c2)cc(C(=O)O)n3C)nc2ccncc12.Clc1cc(Cl)c2cnccc2n1.[2H]CF.[Li+].[NH-]O.

What is the InChIKey of lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide?

The InChIKey is KPZUAVGYTMYMEV-MQTHTPQTSA-N. The full InChI is InChI=1S/C25H27N5O2.C20H16ClN3O2.C19H15N3O3.C18H24BNO4.C8H4Cl2N2.CH3F.CH4O.Li.H2NO/c1-29-10-7-18(8-11-29)27-25(31)23-13-17-12-16(4-5-22(17)30(23)2)21-14-24(32-3)19-15-26-9-6-20(19)28-21;1-3-26-20(25)19-9-13-8-12(4-5-18(13)24(19)2)17-10-15(21)14-11-22-7-6-16(14)23-17;1-22-16-4-3-11(7-12(16)8-17(22)19(23)24)15-9-18(25-2)13-10-20-6-5-14(13)21-15;1-7-22-16(21)15-11-12-10-13(8-9-14(12)20(15)6)19-23-17(2,3)18(4,5)24-19;9-6-3-8(10)12-7-1-2-11-4-5(6)7;2*1-2;;1-2/h4-6,9,12-15,18H,7-8,10-11H2,1-3H3,(H,27,31);4-11H,3H2,1-2H3;3-10H,1-2H3,(H,23,24);8-11H,7H2,1-6H3;1-4H;1H3;2H,1H3;;1-2H/q;;;;;;;+1;-1/i;;;;;1D;;;.

What are the key properties of lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide?

lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide has a molecular weight of 1762.98 g/mol, XLogP of 14.95, 13 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;deuterio(fluoro)methane;2,4-dichloro-1,6-naphthyridine;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;hydroxyazanide;methanol;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylic acid;5-(4-methoxy-1,6-naphthyridin-2-yl)-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide is sourced from PubChem (CID 159206961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).