acetic acid;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole

C72H67BBrN5O16 — CID 160683723

About acetic acid;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole

acetic acid;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole (PubChem CID 160683723) has the molecular formula C72H67BBrN5O16 and a molecular weight of 1349.06 g/mol. Its IUPAC name is acetic acid;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole.

Molecular Properties

• Compound Name: acetic acid;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole
• PubChem CID: 160683723
• Molecular Formula: C72H67BBrN5O16
• Molecular Weight: 1349.06 g/mol
• Exact Mass: 1347.39
• IUPAC Name: acetic acid;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole
• SMILES: Brc1ccc2[nH]ccc2c1.C=O.CC(=O)O.CCOC(=O)C(Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12)[N+](=O)[O-].CCOC(=O)C[N+](=O)[O-].OB(O)c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccc(-c3ccc4[nH]ccc4c3)cc2)cc1
• InChI: InChI=1S/C25H22N2O5.C20H15NO.C12H11BO3.C8H6BrN.C4H7NO4.C2H4O2.CH2O/c1-2-31-25(28)24(27(29)30)15-19-16-26-23-13-10-18(14-22(19)23)17-8-11-21(12-9-17)32-20-6-4-3-5-7-20;1-2-4-18(5-3-1)22-19-9-6-15(7-10-19)16-8-11-20-17(14-16)12-13-21-20;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;9-7-1-2-8-6(5-7)3-4-10-8;1-2-9-4(6)3-5(7)8;1-2(3)4;1-2/h3-14,16,24,26H,2,15H2,1H3;1-14,21H;1-9,14-15H;1-5,10H;2-3H2,1H3;1H3,(H,3,4);1H2
• InChIKey: LZEHPSOSSOUFOH-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 308.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1349.06
LogP ≤ 5	14.83
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;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole?

The IUPAC name of acetic acid;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole (CID 160683723) is acetic acid;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole.

What is the SMILES notation for acetic acid;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole?

The canonical SMILES for acetic acid;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole is Brc1ccc2[nH]ccc2c1.C=O.CC(=O)O.CCOC(=O)C(Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12)[N+](=O)[O-].CCOC(=O)C[N+](=O)[O-].OB(O)c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccc(-c3ccc4[nH]ccc4c3)cc2)cc1.

What is the InChIKey of acetic acid;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole?

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

What are the key properties of acetic acid;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole?

acetic acid;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole has a molecular weight of 1349.06 g/mol, XLogP of 14.83, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;5-bromo-1H-indole;ethyl 2-nitroacetate;ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole is sourced from PubChem (CID 160683723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).