cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate

C95H100BrCsIN5O13 — CID 160754646

IUPACcesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate
SMILESBrC1C=CCCC1.C#Cc1ccccc1.CCOC(=O)c1ccc(N)cc1.CCOC(=O)c1ccc(NC(C)=O)c(I)c1.CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc2c1.CCOC(=O)c1ccc2c(c1)cc(-c1ccccc1)n2C1C=CCCC1.O.O=C(O)c1ccc2c(c1)cc(-c1ccccc1)n2C1CCCCC1.[Cs+].[OH-]
InChIInChI=1S/C23H23NO2.C21H21NO2.C17H15NO2.C11H12INO3.C9H11NO2.C8H6.C6H9Br.Cs.2H2O/c1-2-26-23(25)18-13-14-21-19(15-18)16-22(17-9-5-3-6-10-17)24(21)20-11-7-4-8-12-20;23-21(24)16-11-12-19-17(13-16)14-20(15-7-3-1-4-8-15)22(19)18-9-5-2-6-10-18;1-2-20-17(19)13-8-9-15-14(10-13)11-16(18-15)12-6-4-3-5-7-12;1-3-16-11(15)8-4-5-10(9(12)6-8)13-7(2)14;1-2-12-9(11)7-3-5-8(10)6-4-7;1-2-8-6-4-3-5-7-8;7-6-4-2-1-3-5-6;;;/h3,5-7,9-11,13-16,20H,2,4,8,12H2,1H3;1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H,23,24);3-11,18H,2H2,1H3;4-6H,3H2,1-2H3,(H,13,14);3-6H,2,10H2,1H3;1,3-7H;2,4,6H,1,3,5H2;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyCWTFZESMPZHJKJ-UHFFFAOYSA-M
MW1859.58 g/mol
LogP19.32
Rot. Bonds15

About cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate

cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate (PubChem CID 160754646) has the molecular formula C95H100BrCsIN5O13 and a molecular weight of 1859.58 g/mol. Its IUPAC name is cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate.

Molecular Properties

Compound Namecesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate
PubChem CID160754646
Molecular FormulaC95H100BrCsIN5O13
Molecular Weight1859.58 g/mol
Exact Mass1857.46
IUPAC Namecesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate
SMILESBrC1C=CCCC1.C#Cc1ccccc1.CCOC(=O)c1ccc(N)cc1.CCOC(=O)c1ccc(NC(C)=O)c(I)c1.CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc2c1.CCOC(=O)c1ccc2c(c1)cc(-c1ccccc1)n2C1C=CCCC1.O.O=C(O)c1ccc2c(c1)cc(-c1ccccc1)n2C1CCCCC1.[Cs+].[OH-]
InChIInChI=1S/C23H23NO2.C21H21NO2.C17H15NO2.C11H12INO3.C9H11NO2.C8H6.C6H9Br.Cs.2H2O/c1-2-26-23(25)18-13-14-21-19(15-18)16-22(17-9-5-3-6-10-17)24(21)20-11-7-4-8-12-20;23-21(24)16-11-12-19-17(13-16)14-20(15-7-3-1-4-8-15)22(19)18-9-5-2-6-10-18;1-2-20-17(19)13-8-9-15-14(10-13)11-16(18-15)12-6-4-3-5-7-12;1-3-16-11(15)8-4-5-10(9(12)6-8)13-7(2)14;1-2-12-9(11)7-3-5-8(10)6-4-7;1-2-8-6-4-3-5-7-8;7-6-4-2-1-3-5-6;;;/h3,5-7,9-11,13-16,20H,2,4,8,12H2,1H3;1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H,23,24);3-11,18H,2H2,1H3;4-6H,3H2,1-2H3,(H,13,14);3-6H,2,10H2,1H3;1,3-7H;2,4,6H,1,3,5H2;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyCWTFZESMPZHJKJ-UHFFFAOYSA-M
XLogP19.32
TPSA284.77 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001859.58
LogP ≤ 519.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate?
The IUPAC name of cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate (CID 160754646) is cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate.
What is the SMILES notation for cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate?
The canonical SMILES for cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate is BrC1C=CCCC1.C#Cc1ccccc1.CCOC(=O)c1ccc(N)cc1.CCOC(=O)c1ccc(NC(C)=O)c(I)c1.CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc2c1.CCOC(=O)c1ccc2c(c1)cc(-c1ccccc1)n2C1C=CCCC1.O.O=C(O)c1ccc2c(c1)cc(-c1ccccc1)n2C1CCCCC1.[Cs+].[OH-].
What is the InChIKey of cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate?
The InChIKey is CWTFZESMPZHJKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23NO2.C21H21NO2.C17H15NO2.C11H12INO3.C9H11NO2.C8H6.C6H9Br.Cs.2H2O/c1-2-26-23(25)18-13-14-21-19(15-18)16-22(17-9-5-3-6-10-17)24(21)20-11-7-4-8-12-20;23-21(24)16-11-12-19-17(13-16)14-20(15-7-3-1-4-8-15)22(19)18-9-5-2-6-10-18;1-2-20-17(19)13-8-9-15-14(10-13)11-16(18-15)12-6-4-3-5-7-12;1-3-16-11(15)8-4-5-10(9(12)6-8)13-7(2)14;1-2-12-9(11)7-3-5-8(10)6-4-7;1-2-8-6-4-3-5-7-8;7-6-4-2-1-3-5-6;;;/h3,5-7,9-11,13-16,20H,2,4,8,12H2,1H3;1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H,23,24);3-11,18H,2H2,1H3;4-6H,3H2,1-2H3,(H,13,14);3-6H,2,10H2,1H3;1,3-7H;2,4,6H,1,3,5H2;;2*1H2/q;;;;;;;+1;;/p-1.
What are the key properties of cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate?
cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate has a molecular weight of 1859.58 g/mol, XLogP of 19.32, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate is sourced from PubChem (CID 160754646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).