tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C60H76BBrN8O6 — CID 157222475

About tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 157222475) has the molecular formula C60H76BBrN8O6 and a molecular weight of 1096.03 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 157222475
• Molecular Formula: C60H76BBrN8O6
• Molecular Weight: 1096.03 g/mol
• Exact Mass: 1094.52
• IUPAC Name: tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;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(C3CCN(C(=O)OC(C)(C)C)CC3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCN(C(=O)OC(C)(C)C)CC3)c2cc1C
• InChI: InChI=1S/C27H32N4O2.C20H24BrN3O2.C13H20BNO2/c1-17-14-25-21(15-24(17)29-6)22(20-8-7-9-23(28)18(20)2)16-31(25)19-10-12-30(13-11-19)26(32)33-27(3,4)5;1-13-10-18-15(11-17(13)22-5)16(21)12-24(18)14-6-8-23(9-7-14)19(25)26-20(2,3)4;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h7-9,14-16,19H,10-13,28H2,1-5H3;10-12,14H,6-9H2,1-4H3;6-8H,15H2,1-5H3
• InChIKey: ATDQNDWEOBVAOR-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 148.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.03
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 157222475) is tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;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(C3CCN(C(=O)OC(C)(C)C)CC3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCN(C(=O)OC(C)(C)C)CC3)c2cc1C.

What is the InChIKey of tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is ATDQNDWEOBVAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2.C20H24BrN3O2.C13H20BNO2/c1-17-14-25-21(15-24(17)29-6)22(20-8-7-9-23(28)18(20)2)16-31(25)19-10-12-30(13-11-19)26(32)33-27(3,4)5;1-13-10-18-15(11-17(13)22-5)16(21)12-24(18)14-6-8-23(9-7-14)19(25)26-20(2,3)4;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h7-9,14-16,19H,10-13,28H2,1-5H3;10-12,14H,6-9H2,1-4H3;6-8H,15H2,1-5H3.

What are the key properties of tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1096.03 g/mol, XLogP of 14.34, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 157222475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).