3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C62H66BBrN6O4 — CID 158591253

About 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158591253) has the molecular formula C62H66BBrN6O4 and a molecular weight of 1049.96 g/mol. Its IUPAC name is 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 158591253
• Molecular Formula: C62H66BBrN6O4
• Molecular Weight: 1049.96 g/mol
• Exact Mass: 1048.44
• IUPAC Name: 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: Cc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CC(OCc4ccccc4)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CC(OCc4ccccc4)C3)c2cc1C
• InChI: InChI=1S/C28H27N3O.C21H19BrN2O.C13H20BNO2/c1-18-12-28-24(15-27(18)30-3)25(23-10-7-11-26(29)19(23)2)16-31(28)21-13-22(14-21)32-17-20-8-5-4-6-9-20;1-14-8-21-18(11-20(14)23-2)19(22)12-24(21)16-9-17(10-16)25-13-15-6-4-3-5-7-15;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h4-12,15-16,21-22H,13-14,17,29H2,1-2H3;3-8,11-12,16-17H,9-10,13H2,1H3;6-8H,15H2,1-5H3
• InChIKey: HULWERULYFFEQW-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 107.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.96
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158591253) is 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Cc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CC(OCc4ccccc4)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CC(OCc4ccccc4)C3)c2cc1C.

What is the InChIKey of 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is HULWERULYFFEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O.C21H19BrN2O.C13H20BNO2/c1-18-12-28-24(15-27(18)30-3)25(23-10-7-11-26(29)19(23)2)16-31(28)21-13-22(14-21)32-17-20-8-5-4-6-9-20;1-14-8-21-18(11-20(14)23-2)19(22)12-24(21)16-9-17(10-16)25-13-15-6-4-3-5-7-15;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h4-12,15-16,21-22H,13-14,17,29H2,1-2H3;3-8,11-12,16-17H,9-10,13H2,1H3;6-8H,15H2,1-5H3.

What are the key properties of 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1049.96 g/mol, XLogP of 15.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 158591253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).