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

C97H90BBrN7O19+ — CID 157488417

IUPACacetic 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
SMILESBrc1ccc2c(c1)N[C+]=C2.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
InChIInChI=1S/C25H22N2O5.C25H24N2O3.C20H15NO.C12H11BO3.C8H5BrN.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;1-3,5,10H;2-3H2,1H3;1H3,(H,3,4);1H2/q;;;;+1;;;
InChIKeyALYKEJFOWPUYBC-UHFFFAOYSA-N
MW1748.53 g/mol
LogP19.60
Rot. Bonds24

About 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

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 (PubChem CID 157488417) has the molecular formula C97H90BBrN7O19+ and a molecular weight of 1748.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID157488417
Molecular FormulaC97H90BBrN7O19+
Molecular Weight1748.53 g/mol
Exact Mass1746.56
IUPAC Nameacetic 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
SMILESBrc1ccc2c(c1)N[C+]=C2.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
InChIInChI=1S/C25H22N2O5.C25H24N2O3.C20H15NO.C12H11BO3.C8H5BrN.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;1-3,5,10H;2-3H2,1H3;1H3,(H,3,4);1H2/q;;;;+1;;;
InChIKeyALYKEJFOWPUYBC-UHFFFAOYSA-N
XLogP19.60
TPSA382.35 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001748.53
LogP ≤ 519.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;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 with MolForge

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Related Compounds

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;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
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
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
acetic acid;7-bromo-1,2-dihydroindol-2-ylium;ethyl 2-nitroacetate;bis(ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate);formaldehyde;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole
CID 160336764
acetic acid;7-bromo-1H-indole;ethyl 2-amino-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[7-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate;formaldehyde;(4-phenoxyphenyl)boronic acid;7-(4-phenoxyphenyl)-1H-indole
CID 160511865
Acetic acid;1-bromo-4-phenoxybenzene;1,2-dihydroindol-2-ylium;ethyl 2-amino-3-[1-(4-phenoxyphenyl)indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[1-(4-phenoxyphenyl)indol-3-yl]propanoate;formaldehyde;methane;1-(4-phenoxycyclohexa-1,3,5-trien-1-yl)indole
CID 160521400
acetic acid;1-bromo-4-phenoxybenzene;ethyl 2-amino-3-[1-(4-phenoxyphenyl)indol-3-yl]propanoate;ethyl 2-nitroacetate;ethyl 2-nitro-3-[1-(4-phenoxyphenyl)indol-3-yl]propanoate;formaldehyde;1H-indole;1-(4-phenoxyphenyl)indole
CID 160568813
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
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;methane;(4-phenoxyphenyl)boronic acid;5-(4-phenoxyphenyl)-1H-indole
CID 161796891

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc2c(c1)N[C+]=C2.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-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?
The InChIKey is ALYKEJFOWPUYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5.C25H24N2O3.C20H15NO.C12H11BO3.C8H5BrN.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;1-3,5,10H;2-3H2,1H3;1H3,(H,3,4);1H2/q;;;;+1;;;.
What are the key properties of 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?
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 has a molecular weight of 1748.53 g/mol, XLogP of 19.60, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157488417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).