acetic acid;5-bromo-1,2-dihydroindol-2-ylium;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

C72H66BBrN5O16+ — CID 158045735

IUPACacetic acid;5-bromo-1,2-dihydroindol-2-ylium;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
SMILESBrc1ccc2c(c1)C=[C+]N2.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
InChIInChI=1S/C25H22N2O5.C20H15NO.C12H11BO3.C8H5BrN.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;1-3,5,10H;2-3H2,1H3;1H3,(H,3,4);1H2/q;;;+1;;;
InChIKeyPPKPQWKJQAKCKR-UHFFFAOYSA-N
MW1348.05 g/mol
LogP14.54
Rot. Bonds17

About acetic acid;5-bromo-1,2-dihydroindol-2-ylium;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-1,2-dihydroindol-2-ylium;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 158045735) has the molecular formula C72H66BBrN5O16+ and a molecular weight of 1348.05 g/mol. Its IUPAC name is acetic acid;5-bromo-1,2-dihydroindol-2-ylium;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 Nameacetic acid;5-bromo-1,2-dihydroindol-2-ylium;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 CID158045735
Molecular FormulaC72H66BBrN5O16+
Molecular Weight1348.05 g/mol
Exact Mass1346.38
IUPAC Nameacetic acid;5-bromo-1,2-dihydroindol-2-ylium;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
SMILESBrc1ccc2c(c1)C=[C+]N2.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
InChIInChI=1S/C25H22N2O5.C20H15NO.C12H11BO3.C8H5BrN.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;1-3,5,10H;2-3H2,1H3;1H3,(H,3,4);1H2/q;;;+1;;;
InChIKeyPPKPQWKJQAKCKR-UHFFFAOYSA-N
XLogP14.54
TPSA305.01 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001348.05
LogP ≤ 514.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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'}

Analyze acetic acid;5-bromo-1,2-dihydroindol-2-ylium;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 with MolForge

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Related Compounds

2-Nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propionic acid ethyl ester
CID 54765598
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CID 139093581
acetic acid;5-bromo-1H-indole;ethyl 2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;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 157257155
acetic acid;6-bromo-1,2-dihydroindol-2-ylium;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 157488417
acetic acid;1-bromo-4-phenoxybenzene;ethyl 2-amino-3-[1-(4-phenoxyphenyl)indol-3-yl]propanoate;ethyl 2-nitro-3-[1-(4-phenoxyphenyl)indol-3-yl]propanoate;formaldehyde;1H-indole;methane;1-nitrobutan-2-one;1-(4-phenoxyphenyl)indole
CID 158506696
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;methane;(4-phenoxyphenyl)boronic acid;6-(4-phenoxyphenyl)-1H-indole
CID 158754557
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
2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propan-1-ol;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;methane
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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
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(3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate
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2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanamide;2-amino-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoic acid
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(2-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(2-methoxyphenyl)-1H-indol-3-yl]acetate
CID 159524430

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-bromo-1,2-dihydroindol-2-ylium;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-1,2-dihydroindol-2-ylium;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 158045735) is acetic acid;5-bromo-1,2-dihydroindol-2-ylium;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-1,2-dihydroindol-2-ylium;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-1,2-dihydroindol-2-ylium;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 Brc1ccc2c(c1)C=[C+]N2.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-1,2-dihydroindol-2-ylium;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 PPKPQWKJQAKCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5.C20H15NO.C12H11BO3.C8H5BrN.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;1-3,5,10H;2-3H2,1H3;1H3,(H,3,4);1H2/q;;;+1;;;.
What are the key properties of acetic acid;5-bromo-1,2-dihydroindol-2-ylium;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-1,2-dihydroindol-2-ylium;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 1348.05 g/mol, XLogP of 14.54, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-bromo-1,2-dihydroindol-2-ylium;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 158045735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).