Acetic acid;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole

C₉₇H₉₁BBrN₇O₁₉ — CID 158879597

About Acetic acid;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole

Acetic acid;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole (PubChem CID 158879597) has the molecular formula C₉₇H₉₁BBrN₇O₁₉ and a molecular weight of 1749.54 g/mol. Its IUPAC name is acetic acid;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole.

Molecular Properties

• Compound Name: Acetic acid;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole
• PubChem CID: 158879597
• Molecular Formula: C₉₇H₉₁BBrN₇O₁₉
• Molecular Weight: 1749.54 g/mol
• Exact Mass: 1747.56
• IUPAC Name: acetic acid;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole
• SMILES: Brc1ccc2cc[nH]c2c1.C=O.CC(=O)O.CCOC(=O)C(Cc1c[nH]c2cc(-c3ccc(Oc4ccccc4)cc3)ccc12)[N+](=O)[O-].CCOC(=O)C(N)Cc1c[nH]c2cc(-c3ccc(Oc4ccccc4)cc3)ccc12.CCOC(=O)C[N+](=O)[O-].OB(O)c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccc(-c3ccc4cc[nH]c4c3)cc2)cc1
• InChI: InChI=1S/C25H22N2O5.C25H24N2O3.C20H15NO.C12H11BO3.C8H6BrN.C4H7NO4.C2H4O2.CH2O/c1-2-31-25(28)24(27(29)30)15-19-16-26-23-14-18(10-13-22(19)23)17-8-11-21(12-9-17)32-20-6-4-3-5-7-20;1-2-29-25(28)23(26)14-19-16-27-24-15-18(10-13-22(19)24)17-8-11-21(12-9-17)30-20-6-4-3-5-7-20;1-2-4-18(5-3-1)22-19-10-8-15(9-11-19)17-7-6-16-12-13-21-20(16)14-17;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;9-7-2-1-6-3-4-10-8(6)5-7;1-2-9-4(6)3-5(7)8;1-2(3)4;1-2/h3-14,16,24,26H,2,15H2,1H3;3-13,15-16,23,27H,2,14,26H2,1H3;1-14,21H;1-9,14-15H;1-5,10H;2-3H2,1H3;1H3,(H,3,4);1H2
• InChIKey: QWKNSDILOQYPJB-UHFFFAOYSA-N
• XLogP: 19.89
• TPSA: 386.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1749.54
LogP ≤ 5	19.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole?

The IUPAC name of Acetic acid;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole (CID 158879597) is acetic acid;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole.

What is the SMILES notation for Acetic acid;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole?

The canonical SMILES for Acetic acid;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole is Brc1ccc2cc[nH]c2c1.C=O.CC(=O)O.CCOC(=O)C(Cc1c[nH]c2cc(-c3ccc(Oc4ccccc4)cc3)ccc12)[N+](=O)[O-].CCOC(=O)C(N)Cc1c[nH]c2cc(-c3ccc(Oc4ccccc4)cc3)ccc12.CCOC(=O)C[N+](=O)[O-].OB(O)c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccc(-c3ccc4cc[nH]c4c3)cc2)cc1.

What is the InChIKey of Acetic acid;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole?

The InChIKey is QWKNSDILOQYPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5.C25H24N2O3.C20H15NO.C12H11BO3.C8H6BrN.C4H7NO4.C2H4O2.CH2O/c1-2-31-25(28)24(27(29)30)15-19-16-26-23-14-18(10-13-22(19)23)17-8-11-21(12-9-17)32-20-6-4-3-5-7-20;1-2-29-25(28)23(26)14-19-16-27-24-15-18(10-13-22(19)24)17-8-11-21(12-9-17)30-20-6-4-3-5-7-20;1-2-4-18(5-3-1)22-19-10-8-15(9-11-19)17-7-6-16-12-13-21-20(16)14-17;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;9-7-2-1-6-3-4-10-8(6)5-7;1-2-9-4(6)3-5(7)8;1-2(3)4;1-2/h3-14,16,24,26H,2,15H2,1H3;3-13,15-16,23,27H,2,14,26H2,1H3;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;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole?

Acetic acid;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole has a molecular weight of 1749.54 g/mol, XLogP of 19.89, 24 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Acetic acid;6-bromo-1H-indole;ethyl 2-amino-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[6-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole is sourced from PubChem (CID 158879597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158879597 — identifiers, structure, computed properties (public domain)

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