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

C99H96BrN7O17+2 — CID 160521400

IUPACacetic 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
SMILESBrc1ccc(Oc2ccccc2)cc1.C.C.C=O.CC(=O)O.CCOC(=O)C(Cc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccccc12)[N+](=O)[O-].CCOC(=O)C(N)Cc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccccc12.CCOC(=O)C[N+](=O)[O-].[C+]1=C(Oc2ccccc2)C=CC(n2ccc3ccccc32)=C1.[C+]1=Cc2ccccc2N1
InChIInChI=1S/C25H22N2O5.C25H24N2O3.C20H14NO.C12H9BrO.C8H6N.C4H7NO4.C2H4O2.CH2O.2CH4/c1-2-31-25(28)24(27(29)30)16-18-17-26(23-11-7-6-10-22(18)23)19-12-14-21(15-13-19)32-20-8-4-3-5-9-20;1-2-29-25(28)23(26)16-18-17-27(24-11-7-6-10-22(18)24)19-12-14-21(15-13-19)30-20-8-4-3-5-9-20;1-2-7-18(8-3-1)22-19-12-10-17(11-13-19)21-15-14-16-6-4-5-9-20(16)21;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-2-4-8-7(3-1)5-6-9-8;1-2-9-4(6)3-5(7)8;1-2(3)4;1-2;;/h3-15,17,24H,2,16H2,1H3;3-15,17,23H,2,16,26H2,1H3;1-12,14-15H;1-9H;1-5,9H;2-3H2,1H3;1H3,(H,3,4);1H2;2*1H4/q;;+1;;+1;;;;;
InChIKeyTVILCTJEAWAWIB-UHFFFAOYSA-N
MW1735.79 g/mol
LogP21.98
Rot. Bonds23

About 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

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 (PubChem CID 160521400) has the molecular formula C99H96BrN7O17+2 and a molecular weight of 1735.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID160521400
Molecular FormulaC99H96BrN7O17+2
Molecular Weight1735.79 g/mol
Exact Mass1733.60
IUPAC Nameacetic 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
SMILESBrc1ccc(Oc2ccccc2)cc1.C.C.C=O.CC(=O)O.CCOC(=O)C(Cc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccccc12)[N+](=O)[O-].CCOC(=O)C(N)Cc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccccc12.CCOC(=O)C[N+](=O)[O-].[C+]1=C(Oc2ccccc2)C=CC(n2ccc3ccccc32)=C1.[C+]1=Cc2ccccc2N1
InChIInChI=1S/C25H22N2O5.C25H24N2O3.C20H14NO.C12H9BrO.C8H6N.C4H7NO4.C2H4O2.CH2O.2CH4/c1-2-31-25(28)24(27(29)30)16-18-17-26(23-11-7-6-10-22(18)23)19-12-14-21(15-13-19)32-20-8-4-3-5-9-20;1-2-29-25(28)23(26)16-18-17-27(24-11-7-6-10-22(18)24)19-12-14-21(15-13-19)30-20-8-4-3-5-9-20;1-2-7-18(8-3-1)22-19-12-10-17(11-13-19)21-15-14-16-6-4-5-9-20(16)21;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-2-4-8-7(3-1)5-6-9-8;1-2-9-4(6)3-5(7)8;1-2(3)4;1-2;;/h3-15,17,24H,2,16H2,1H3;3-15,17,23H,2,16,26H2,1H3;1-12,14-15H;1-9H;1-5,9H;2-3H2,1H3;1H3,(H,3,4);1H2;2*1H4/q;;+1;;+1;;;;;
InChIKeyTVILCTJEAWAWIB-UHFFFAOYSA-N
XLogP21.98
TPSA309.31 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001735.79
LogP ≤ 521.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
3-[1-(2-hydroxyethyl)-5-phenylmethoxyindol-3-yl]pyrrole-2,5-dione;molecular hydrogen;5-phenylmethoxy-1H-indole;2-(5-phenylmethoxyindol-1-yl)ethyl acetate
CID 157685711
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-[1-(2-hydroxyethyl)-5-phenylmethoxyindol-3-yl]pyrrole-2,5-dione;5-phenylmethoxy-1H-indole;2-(5-phenylmethoxyindol-1-yl)ethyl acetate
CID 160064526
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc(Oc2ccccc2)cc1.C.C.C=O.CC(=O)O.CCOC(=O)C(Cc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccccc12)[N+](=O)[O-].CCOC(=O)C(N)Cc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccccc12.CCOC(=O)C[N+](=O)[O-].[C+]1=C(Oc2ccccc2)C=CC(n2ccc3ccccc32)=C1.[C+]1=Cc2ccccc2N1.
What is the InChIKey of 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?
The InChIKey is TVILCTJEAWAWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5.C25H24N2O3.C20H14NO.C12H9BrO.C8H6N.C4H7NO4.C2H4O2.CH2O.2CH4/c1-2-31-25(28)24(27(29)30)16-18-17-26(23-11-7-6-10-22(18)23)19-12-14-21(15-13-19)32-20-8-4-3-5-9-20;1-2-29-25(28)23(26)16-18-17-27(24-11-7-6-10-22(18)24)19-12-14-21(15-13-19)30-20-8-4-3-5-9-20;1-2-7-18(8-3-1)22-19-12-10-17(11-13-19)21-15-14-16-6-4-5-9-20(16)21;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-2-4-8-7(3-1)5-6-9-8;1-2-9-4(6)3-5(7)8;1-2(3)4;1-2;;/h3-15,17,24H,2,16H2,1H3;3-15,17,23H,2,16,26H2,1H3;1-12,14-15H;1-9H;1-5,9H;2-3H2,1H3;1H3,(H,3,4);1H2;2*1H4/q;;+1;;+1;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1735.79 g/mol, XLogP of 21.98, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160521400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).