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

C97H91BBrN7O19 — CID 157257155

IUPACacetic 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
SMILESBrc1ccc2[nH]ccc2c1.C=O.CC(=O)O.CCOC(=O)C(Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12)[N+](=O)[O-].CCOC(=O)C(N)Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12.CCOC(=O)C[N+](=O)[O-].OB(O)c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccc(-c3ccc4[nH]ccc4c3)cc2)cc1
InChIInChI=1S/C25H22N2O5.C25H24N2O3.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;1-2-29-25(28)23(26)15-19-16-27-24-13-10-18(14-22(19)24)17-8-11-21(12-9-17)30-20-6-4-3-5-7-20;1-2-4-18(5-3-1)22-19-9-6-15(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;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
InChIKeyPWKIMEWNLPTJKV-UHFFFAOYSA-N
MW1749.54 g/mol
LogP19.89
Rot. Bonds24

About 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

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 (PubChem CID 157257155) has the molecular formula C97H91BBrN7O19 and a molecular weight of 1749.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID157257155
Molecular FormulaC97H91BBrN7O19
Molecular Weight1749.54 g/mol
Exact Mass1747.56
IUPAC Nameacetic 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
SMILESBrc1ccc2[nH]ccc2c1.C=O.CC(=O)O.CCOC(=O)C(Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12)[N+](=O)[O-].CCOC(=O)C(N)Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12.CCOC(=O)C[N+](=O)[O-].OB(O)c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccc(-c3ccc4[nH]ccc4c3)cc2)cc1
InChIInChI=1S/C25H22N2O5.C25H24N2O3.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;1-2-29-25(28)23(26)15-19-16-27-24-13-10-18(14-22(19)24)17-8-11-21(12-9-17)30-20-6-4-3-5-7-20;1-2-4-18(5-3-1)22-19-9-6-15(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;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
InChIKeyPWKIMEWNLPTJKV-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;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 with MolForge

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Related Compounds

5-bromo-1H-indole;3-(5-bromo-1H-indol-3-yl)propanoic acid;methyl 3-(5-bromo-1H-indol-3-yl)propanoate;methyl 3-(5-phenyl-1H-indol-3-yl)propanoate;bis(methyl 3-[5-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoate);phenylboronic acid;4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
CID 159687680
H-DL-Trp(5-Me)-OH.H-DL-Trp(Me)-OH.H-DL-Trp(5-OMe)-OH.H-D-Trp-OH.H-DL-Trp(5-OH)-OH.H-DL-Trp(6-F)-OH.H-DL-Trp(5-F)-OH.H-DL-Trp(5-Br)-OH.H-Pip-OH
CID 157220454
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
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
(3-methoxyphenyl)boronic acid;methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-[5-(3-methoxyphenyl)-1H-indol-3-yl]acetate
CID 159420830
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12.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-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?
The InChIKey is PWKIMEWNLPTJKV-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)15-19-16-26-23-13-10-18(14-22(19)23)17-8-11-21(12-9-17)32-20-6-4-3-5-7-20;1-2-29-25(28)23(26)15-19-16-27-24-13-10-18(14-22(19)24)17-8-11-21(12-9-17)30-20-6-4-3-5-7-20;1-2-4-18(5-3-1)22-19-9-6-15(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;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;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?
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 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;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 is sourced from PubChem (CID 157257155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).