5-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine

C50H46BBrCl2N8O6S2 — CID 161320147

About 5-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine

5-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine (PubChem CID 161320147) has the molecular formula C50H46BBrCl2N8O6S2 and a molecular weight of 1080.72 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine.

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine
• PubChem CID: 161320147
• Molecular Formula: C50H46BBrCl2N8O6S2
• Molecular Weight: 1080.72 g/mol
• Exact Mass: 1078.16
• IUPAC Name: 5-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine
• SMILES: Nc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c(C)n(S(=O)(=O)c3ccccc3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)c(C)n(S(=O)(=O)c3ccccc3)c2cc1C
• InChI: InChI=1S/C23H25BN2O4S.C22H17ClN4O2S.C5H4BrClN2/c1-15-13-20-18(14-19(15)25-7)21(24-29-22(3,4)23(5,6)30-24)16(2)26(20)31(27,28)17-11-9-8-10-12-17;1-13-9-20-16(10-19(13)25-3)21(17-11-26-12-18(24)22(17)23)14(2)27(20)30(28,29)15-7-5-4-6-8-15;6-3-1-9-2-4(8)5(3)7/h8-14H,1-6H3;4-12H,24H2,1-2H3;1-2H,8H2
• InChIKey: VKAMLTUAWXJMBJ-UHFFFAOYSA-N
• XLogP: 11.77
• 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	11.77
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-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine?

The IUPAC name of 5-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine (CID 161320147) is 5-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine.

What is the SMILES notation for 5-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine?

The canonical SMILES for 5-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine is Nc1cncc(Br)c1Cl.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c(C)n(S(=O)(=O)c3ccccc3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)c(C)n(S(=O)(=O)c3ccccc3)c2cc1C.

What is the InChIKey of 5-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine?

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

What are the key properties of 5-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine?

5-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine has a molecular weight of 1080.72 g/mol, XLogP of 11.77, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(benzenesulfonyl)-5-isocyano-2,6-dimethylindol-3-yl]-4-chloropyridin-3-amine;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;5-bromo-4-chloropyridin-3-amine is sourced from PubChem (CID 161320147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).