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

C97H91BBrN7O19 — CID 160511865

IUPACacetic 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
SMILESBrc1cccc2cc[nH]c12.C=O.CC(=O)O.CCOC(=O)C(Cc1c[nH]c2c(-c3ccc(Oc4ccccc4)cc3)cccc12)[N+](=O)[O-].CCOC(=O)C(N)Cc1c[nH]c2c(-c3ccc(Oc4ccccc4)cc3)cccc12.CCOC(=O)C[N+](=O)[O-].OB(O)c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccc(-c3cccc4cc[nH]c34)cc2)cc1
InChIInChI=1S/C25H22N2O5.C25H24N2O3.C20H15NO.C12H11BO3.C8H6BrN.C4H7NO4.C2H4O2.CH2O/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;1-2-29-25(28)23(26)15-18-16-27-24-21(9-6-10-22(18)24)17-11-13-20(14-12-17)30-19-7-4-3-5-8-19;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;3-14,16,23,27H,2,15,26H2,1H3;1-14,21H;1-9,14-15H;1-5,10H;2-3H2,1H3;1H3,(H,3,4);1H2
InChIKeyQACXKJLZFCHTSE-UHFFFAOYSA-N
MW1749.54 g/mol
LogP19.89
Rot. Bonds24

About 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

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 (PubChem CID 160511865) has the molecular formula C97H91BBrN7O19 and a molecular weight of 1749.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID160511865
Molecular FormulaC97H91BBrN7O19
Molecular Weight1749.54 g/mol
Exact Mass1747.56
IUPAC Nameacetic 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
SMILESBrc1cccc2cc[nH]c12.C=O.CC(=O)O.CCOC(=O)C(Cc1c[nH]c2c(-c3ccc(Oc4ccccc4)cc3)cccc12)[N+](=O)[O-].CCOC(=O)C(N)Cc1c[nH]c2c(-c3ccc(Oc4ccccc4)cc3)cccc12.CCOC(=O)C[N+](=O)[O-].OB(O)c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccc(-c3cccc4cc[nH]c34)cc2)cc1
InChIInChI=1S/C25H22N2O5.C25H24N2O3.C20H15NO.C12H11BO3.C8H6BrN.C4H7NO4.C2H4O2.CH2O/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;1-2-29-25(28)23(26)15-18-16-27-24-21(9-6-10-22(18)24)17-11-13-20(14-12-17)30-19-7-4-3-5-8-19;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;3-14,16,23,27H,2,15,26H2,1H3;1-14,21H;1-9,14-15H;1-5,10H;2-3H2,1H3;1H3,(H,3,4);1H2
InChIKeyQACXKJLZFCHTSE-UHFFFAOYSA-N
XLogP19.89
TPSA386.11 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001749.54
LogP ≤ 519.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

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'}

Analyze 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 with MolForge

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Related Compounds

ethyl acetate;bis(ethyl 2-[(2S,3R,4S)-6-bromo-4-(1H-indol-3-yl)-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate)
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;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
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
CID 158904729
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
lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indol-5-yl]methoxy]phenyl]acetic acid;(7-bromo-1H-indol-5-yl)methanol;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1H-indol-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromo-1H-indol-5-yl)methoxy]phenyl]acetate;ethyl 2-(2-hydroxyphenyl)acetate;hydroxide;hydrochloride
CID 160010768
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;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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cccc2cc[nH]c12.C=O.CC(=O)O.CCOC(=O)C(Cc1c[nH]c2c(-c3ccc(Oc4ccccc4)cc3)cccc12)[N+](=O)[O-].CCOC(=O)C(N)Cc1c[nH]c2c(-c3ccc(Oc4ccccc4)cc3)cccc12.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-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?
The InChIKey is QACXKJLZFCHTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5.C25H24N2O3.C20H15NO.C12H11BO3.C8H6BrN.C4H7NO4.C2H4O2.CH2O/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;1-2-29-25(28)23(26)15-18-16-27-24-21(9-6-10-22(18)24)17-11-13-20(14-12-17)30-19-7-4-3-5-8-19;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;3-14,16,23,27H,2,15,26H2,1H3;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;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?
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 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;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 is sourced from PubChem (CID 160511865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).