bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one

C104H114F6N14O22 — CID 158236912

About bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one

bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one (PubChem CID 158236912) has the molecular formula C104H114F6N14O22 and a molecular weight of 2026.12 g/mol. Its IUPAC name is bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one.

Molecular Properties

• Compound Name: bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one
• PubChem CID: 158236912
• Molecular Formula: C104H114F6N14O22
• Molecular Weight: 2026.12 g/mol
• Exact Mass: 2024.81
• IUPAC Name: bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one
• SMILES: C.CC#N.CC#N.CC(C)(C)OC(=O)n1c(CO)cc2cc(F)ccc21.CC(C)(C)OC(=O)n1c(Cn2cccc(N)c2=O)cc2cc(F)ccc21.CC(C)(C)OC(=O)n1c(Cn2cccc([N+](=O)[O-])c2=O)cc2cc(F)ccc21.CCOC(=O)c1cc2cc(F)ccc2[nH]1.CCOC(=O)c1cc2cc(F)ccc2n1C(=O)OC(C)(C)C.CCc1cc2cc(F)ccc2n1C(=O)OC(C)(C)C.O=c1[nH]cccc1[N+](=O)[O-]
• InChI: InChI=1S/C19H18FN3O5.C19H20FN3O3.C16H18FNO4.C15H18FNO2.C14H16FNO3.C11H10FNO2.C5H4N2O3.2C2H3N.CH4/c1-19(2,3)28-18(25)22-14(10-12-9-13(20)6-7-15(12)22)11-21-8-4-5-16(17(21)24)23(26)27;1-19(2,3)26-18(25)23-14(10-12-9-13(20)6-7-16(12)23)11-22-8-4-5-15(21)17(22)24;1-5-21-14(19)13-9-10-8-11(17)6-7-12(10)18(13)15(20)22-16(2,3)4;1-5-12-9-10-8-11(16)6-7-13(10)17(12)14(18)19-15(2,3)4;1-14(2,3)19-13(18)16-11(8-17)7-9-6-10(15)4-5-12(9)16;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;8-5-4(7(9)10)2-1-3-6-5;2*1-2-3;/h4-10H,11H2,1-3H3;4-10H,11,21H2,1-3H3;6-9H,5H2,1-4H3;6-9H,5H2,1-4H3;4-7,17H,8H2,1-3H3;3-6,13H,2H2,1H3;1-3H,(H,6,8);2*1H3;1H4
• InChIKey: GFBNYEWJKSIBNM-UHFFFAOYSA-N
• XLogP: 22.42
• TPSA: 481.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2026.12
LogP ≤ 5	22.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one?

The IUPAC name of bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one (CID 158236912) is bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one.

What is the SMILES notation for bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one?

The canonical SMILES for bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one is C.CC#N.CC#N.CC(C)(C)OC(=O)n1c(CO)cc2cc(F)ccc21.CC(C)(C)OC(=O)n1c(Cn2cccc(N)c2=O)cc2cc(F)ccc21.CC(C)(C)OC(=O)n1c(Cn2cccc([N+](=O)[O-])c2=O)cc2cc(F)ccc21.CCOC(=O)c1cc2cc(F)ccc2[nH]1.CCOC(=O)c1cc2cc(F)ccc2n1C(=O)OC(C)(C)C.CCc1cc2cc(F)ccc2n1C(=O)OC(C)(C)C.O=c1[nH]cccc1[N+](=O)[O-].

What is the InChIKey of bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one?

The InChIKey is GFBNYEWJKSIBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5.C19H20FN3O3.C16H18FNO4.C15H18FNO2.C14H16FNO3.C11H10FNO2.C5H4N2O3.2C2H3N.CH4/c1-19(2,3)28-18(25)22-14(10-12-9-13(20)6-7-15(12)22)11-21-8-4-5-16(17(21)24)23(26)27;1-19(2,3)26-18(25)23-14(10-12-9-13(20)6-7-16(12)23)11-22-8-4-5-15(21)17(22)24;1-5-21-14(19)13-9-10-8-11(17)6-7-12(10)18(13)15(20)22-16(2,3)4;1-5-12-9-10-8-11(16)6-7-13(10)17(12)14(18)19-15(2,3)4;1-14(2,3)19-13(18)16-11(8-17)7-9-6-10(15)4-5-12(9)16;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;8-5-4(7(9)10)2-1-3-6-5;2*1-2-3;/h4-10H,11H2,1-3H3;4-10H,11,21H2,1-3H3;6-9H,5H2,1-4H3;6-9H,5H2,1-4H3;4-7,17H,8H2,1-3H3;3-6,13H,2H2,1H3;1-3H,(H,6,8);2*1H3;1H4.

What are the key properties of bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one?

bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one has a molecular weight of 2026.12 g/mol, XLogP of 22.42, 12 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5-fluoroindole-1-carboxylate;tert-butyl 2-ethyl-5-fluoroindole-1-carboxylate;1-O-tert-butyl 2-O-ethyl 5-fluoroindole-1,2-dicarboxylate;tert-butyl 5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;tert-butyl 5-fluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;ethyl 5-fluoro-1H-indole-2-carboxylate;methane;3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 158236912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).