(3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline

C46H40BBrN6O4 — CID 157117600

About (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline

(3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline (PubChem CID 157117600) has the molecular formula C46H40BBrN6O4 and a molecular weight of 831.58 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline.

Molecular Properties

• Compound Name: (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline
• PubChem CID: 157117600
• Molecular Formula: C46H40BBrN6O4
• Molecular Weight: 831.58 g/mol
• Exact Mass: 830.24
• IUPAC Name: (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline
• SMILES: Nc1cccc(B(O)O)c1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(OC)cc1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccc(OC)cc1
• InChI: InChI=1S/C23H19N3O.C17H13BrN2O.C6H8BNO2/c1-25-19-8-11-23-21(13-19)22(17-4-3-5-18(24)12-17)15-26(23)14-16-6-9-20(27-2)10-7-16;1-19-13-5-8-17-15(9-13)16(18)11-20(17)10-12-3-6-14(21-2)7-4-12;8-6-3-1-2-5(4-6)7(9)10/h3-13,15H,14,24H2,2H3;3-9,11H,10H2,2H3;1-4,9-10H,8H2
• InChIKey: AHOWWUVVNNSJCL-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 129.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.58
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	4
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-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline?

The IUPAC name of (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline (CID 157117600) is (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline.

What is the SMILES notation for (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline?

The canonical SMILES for (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline is Nc1cccc(B(O)O)c1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(OC)cc1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccc(OC)cc1.

What is the InChIKey of (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline?

The InChIKey is AHOWWUVVNNSJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O.C17H13BrN2O.C6H8BNO2/c1-25-19-8-11-23-21(13-19)22(17-4-3-5-18(24)12-17)15-26(23)14-16-6-9-20(27-2)10-7-16;1-19-13-5-8-17-15(9-13)16(18)11-20(17)10-12-3-6-14(21-2)7-4-12;8-6-3-1-2-5(4-6)7(9)10/h3-13,15H,14,24H2,2H3;3-9,11H,10H2,2H3;1-4,9-10H,8H2.

What are the key properties of (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline?

(3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline has a molecular weight of 831.58 g/mol, XLogP of 9.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminophenyl)boronic acid;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;3-[5-isocyano-1-[(4-methoxyphenyl)methyl]indol-3-yl]aniline is sourced from PubChem (CID 157117600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).