acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole

C74H75BBrN5O16 — CID 159116893

About acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole

acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole (PubChem CID 159116893) has the molecular formula C74H75BBrN5O16 and a molecular weight of 1381.15 g/mol. Its IUPAC name is acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole.

Molecular Properties

• Compound Name: acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole
• PubChem CID: 159116893
• Molecular Formula: C74H75BBrN5O16
• Molecular Weight: 1381.15 g/mol
• Exact Mass: 1379.45
• IUPAC Name: acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole
• SMILES: Brc1cccc2cc[nH]c12.C.C.C=O.CC(=O)O.CCOC(=O)C(Cc1c[nH]c2c(-c3ccc(Oc4ccccc4)cc3)cccc12)[N+](=O)[O-].CCOC(=O)C[N+](=O)[O-].OB(O)c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccc(-c3cccc4cc[nH]c34)cc2)cc1
• InChI: InChI=1S/C25H22N2O5.C20H15NO.C12H11BO3.C8H6BrN.C4H7NO4.C2H4O2.CH2O.2CH4/c1-2-31-25(28)23(27(29)30)15-18-16-26-24-21(9-6-10-22(18)24)17-11-13-20(14-12-17)32-19-7-4-3-5-8-19;1-2-6-17(7-3-1)22-18-11-9-15(10-12-18)19-8-4-5-16-13-14-21-20(16)19;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;9-7-3-1-2-6-4-5-10-8(6)7;1-2-9-4(6)3-5(7)8;1-2(3)4;1-2;;/h3-14,16,23,26H,2,15H2,1H3;1-14,21H;1-9,14-15H;1-5,10H;2-3H2,1H3;1H3,(H,3,4);1H2;2*1H4
• InChIKey: QSWYTOZPZVDFAT-UHFFFAOYSA-N
• XLogP: 16.10
• TPSA: 308.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1381.15
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole?

The IUPAC name of acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole (CID 159116893) is acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole.

What is the SMILES notation for acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole?

The canonical SMILES for acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole is Brc1cccc2cc[nH]c12.C.C.C=O.CC(=O)O.CCOC(=O)C(Cc1c[nH]c2c(-c3ccc(Oc4ccccc4)cc3)cccc12)[N+](=O)[O-].CCOC(=O)C[N+](=O)[O-].OB(O)c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccc(-c3cccc4cc[nH]c34)cc2)cc1.

What is the InChIKey of acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole?

The InChIKey is QSWYTOZPZVDFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5.C20H15NO.C12H11BO3.C8H6BrN.C4H7NO4.C2H4O2.CH2O.2CH4/c1-2-31-25(28)23(27(29)30)15-18-16-26-24-21(9-6-10-22(18)24)17-11-13-20(14-12-17)32-19-7-4-3-5-8-19;1-2-6-17(7-3-1)22-18-11-9-15(10-12-18)19-8-4-5-16-13-14-21-20(16)19;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;9-7-3-1-2-6-4-5-10-8(6)7;1-2-9-4(6)3-5(7)8;1-2(3)4;1-2;;/h3-14,16,23,26H,2,15H2,1H3;1-14,21H;1-9,14-15H;1-5,10H;2-3H2,1H3;1H3,(H,3,4);1H2;2*1H4.

What are the key properties of acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole?

acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole has a molecular weight of 1381.15 g/mol, XLogP of 16.10, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;7-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;methane;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole is sourced from PubChem (CID 159116893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).