bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol

C69H75BBrF3N12O5 — CID 160861862

About bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol

bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol (PubChem CID 160861862) has the molecular formula C69H75BBrF3N12O5 and a molecular weight of 1300.15 g/mol. Its IUPAC name is bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol
• PubChem CID: 160861862
• Molecular Formula: C69H75BBrF3N12O5
• Molecular Weight: 1300.15 g/mol
• Exact Mass: 1298.52
• IUPAC Name: bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol
• SMILES: Nc1cncc(Br)c1F.[C-]#[N+]c1cc2c(-c3cncc(N)c3F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C3CCC(O)CC3)c2cc1C
• InChI: InChI=1S/C22H29BN2O3.2C21H21FN4O.C5H4BrFN2/c1-14-11-20-17(12-19(14)24-6)18(23-27-21(2,3)22(4,5)28-23)13-25(20)15-7-9-16(26)10-8-15;2*1-12-7-20-15(8-19(12)24-2)17(16-9-25-10-18(23)21(16)22)11-26(20)13-3-5-14(27)6-4-13;6-3-1-9-2-4(8)5(3)7/h11-13,15-16,26H,7-10H2,1-5H3;2*7-11,13-14,27H,3-6,23H2,1H3;1-2H,8H2
• InChIKey: SKPCZQGOJUCMCW-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 223.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1300.15
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol?

The IUPAC name of bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol (CID 160861862) is bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol.

What is the SMILES notation for bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol?

The canonical SMILES for bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol is Nc1cncc(Br)c1F.[C-]#[N+]c1cc2c(-c3cncc(N)c3F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C3CCC(O)CC3)c2cc1C.

What is the InChIKey of bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol?

The InChIKey is SKPCZQGOJUCMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BN2O3.2C21H21FN4O.C5H4BrFN2/c1-14-11-20-17(12-19(14)24-6)18(23-27-21(2,3)22(4,5)28-23)13-25(20)15-7-9-16(26)10-8-15;2*1-12-7-20-15(8-19(12)24-2)17(16-9-25-10-18(23)21(16)22)11-26(20)13-3-5-14(27)6-4-13;6-3-1-9-2-4(8)5(3)7/h11-13,15-16,26H,7-10H2,1-5H3;2*7-11,13-14,27H,3-6,23H2,1H3;1-2H,8H2.

What are the key properties of bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol?

bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol has a molecular weight of 1300.15 g/mol, XLogP of 15.36, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[3-(5-amino-4-fluoro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);5-bromo-4-fluoropyridin-3-amine;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 160861862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).