5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C50H46BBrCl2N8O6S2 — CID 158196016

About 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 158196016) has the molecular formula C50H46BBrCl2N8O6S2 and a molecular weight of 1080.72 g/mol. Its IUPAC name is 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

• Compound Name: 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• PubChem CID: 158196016
• Molecular Formula: C50H46BBrCl2N8O6S2
• Molecular Weight: 1080.72 g/mol
• Exact Mass: 1078.16
• IUPAC Name: 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• SMILES: Nc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(-c3ccc(S(C)(=O)=O)cc3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(-c3ccc(S(C)(=O)=O)cc3)c2cc1C
• InChI: InChI=1S/C23H25BN2O4S.C22H17ClN4O2S.C5H4BrClN2/c1-15-12-21-18(13-20(15)25-6)19(24-29-22(2,3)23(4,5)30-24)14-26(21)16-8-10-17(11-9-16)31(7,27)28;1-13-8-21-16(9-20(13)25-2)18(17-10-26-11-19(24)22(17)23)12-27(21)14-4-6-15(7-5-14)30(3,28)29;6-3-1-9-2-4(8)5(3)7/h8-14H,1-5,7H3;4-12H,24H2,1,3H3;1-2H,8H2
• InChIKey: GAIQNHMMFDBCTM-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 183.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.72
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The IUPAC name of 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 158196016) is 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

What is the SMILES notation for 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The canonical SMILES for 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is Nc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(-c3ccc(S(C)(=O)=O)cc3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(-c3ccc(S(C)(=O)=O)cc3)c2cc1C.

What is the InChIKey of 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The InChIKey is GAIQNHMMFDBCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BN2O4S.C22H17ClN4O2S.C5H4BrClN2/c1-15-12-21-18(13-20(15)25-6)19(24-29-22(2,3)23(4,5)30-24)14-26(21)16-8-10-17(11-9-16)31(7,27)28;1-13-8-21-16(9-20(13)25-2)18(17-10-26-11-19(24)22(17)23)12-27(21)14-4-6-15(7-5-14)30(3,28)29;6-3-1-9-2-4(8)5(3)7/h8-14H,1-5,7H3;4-12H,24H2,1,3H3;1-2H,8H2.

What are the key properties of 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 1080.72 g/mol, XLogP of 11.46, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-chloropyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(4-methylsulfonylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 158196016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).