3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile

C46H44BBrCl2N10O2 — CID 159020136

About 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile

3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 159020136) has the molecular formula C46H44BBrCl2N10O2 and a molecular weight of 930.55 g/mol. Its IUPAC name is 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile
• PubChem CID: 159020136
• Molecular Formula: C46H44BBrCl2N10O2
• Molecular Weight: 930.55 g/mol
• Exact Mass: 928.23
• IUPAC Name: 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile
• SMILES: Nc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CC(C#N)C3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C3CC(C#N)C3)c2cc1C
• InChI: InChI=1S/C21H24BN3O2.C20H16ClN5.C5H4BrClN2/c1-13-7-19-16(10-18(13)24-6)17(12-25(19)15-8-14(9-15)11-23)22-26-20(2,3)21(4,5)27-22;1-11-3-19-14(6-18(11)24-2)16(15-8-25-9-17(23)20(15)21)10-26(19)13-4-12(5-13)7-22;6-3-1-9-2-4(8)5(3)7/h7,10,12,14-15H,8-9H2,1-5H3;3,6,8-10,12-13H,4-5,23H2,1H3;1-2H,8H2
• InChIKey: JTOWPCHLVJYNLX-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 162.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.55
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile (CID 159020136) is 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile is Nc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CC(C#N)C3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C3CC(C#N)C3)c2cc1C.

What is the InChIKey of 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile?

The InChIKey is JTOWPCHLVJYNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BN3O2.C20H16ClN5.C5H4BrClN2/c1-13-7-19-16(10-18(13)24-6)17(12-25(19)15-8-14(9-15)11-23)22-26-20(2,3)21(4,5)27-22;1-11-3-19-14(6-18(11)24-2)16(15-8-25-9-17(23)20(15)21)10-26(19)13-4-12(5-13)7-22;6-3-1-9-2-4(8)5(3)7/h7,10,12,14-15H,8-9H2,1-5H3;3,6,8-10,12-13H,4-5,23H2,1H3;1-2H,8H2.

What are the key properties of 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile?

3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 930.55 g/mol, XLogP of 11.63, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 159020136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).