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

C108H114BrCsIN5O13 — CID 159719881

IUPACcesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate
SMILESBrC1C=CCCC1.CC#Cc1ccccc1.CCOC(=O)c1ccc(NC(C)=O)c(I)c1.CCOC(=O)c1ccc2[nH]c(-c3ccccc3)c(C)c2c1.CCOC(=O)c1ccc2[nH]c(C)c(-c3ccccc3)c2c1.CCOC(=O)c1ccc2c(c1)c(C)c(-c1ccccc1)n2C1C=CCCC1.Cc1c(-c2ccccc2)n(C2CCCCC2)c2ccc(C(=O)O)cc12.O.[Cs+].[OH-]
InChIInChI=1S/C24H25NO2.C22H23NO2.2C18H17NO2.C11H12INO3.C9H8.C6H9Br.Cs.2H2O/c1-3-27-24(26)19-14-15-22-21(16-19)17(2)23(18-10-6-4-7-11-18)25(22)20-12-8-5-9-13-20;1-15-19-14-17(22(24)25)12-13-20(19)23(18-10-6-3-7-11-18)21(15)16-8-4-2-5-9-16;1-3-21-18(20)14-9-10-16-15(11-14)17(12(2)19-16)13-7-5-4-6-8-13;1-3-21-18(20)14-9-10-16-15(11-14)12(2)17(19-16)13-7-5-4-6-8-13;1-3-16-11(15)8-4-5-10(9(12)6-8)13-7(2)14;1-2-6-9-7-4-3-5-8-9;7-6-4-2-1-3-5-6;;;/h4,6-8,10-12,14-16,20H,3,5,9,13H2,1-2H3;2,4-5,8-9,12-14,18H,3,6-7,10-11H2,1H3,(H,24,25);2*4-11,19H,3H2,1-2H3;4-6H,3H2,1-2H3,(H,13,14);3-5,7-8H,1H3;2,4,6H,1,3,5H2;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyIISRNJNCPUWSBA-UHFFFAOYSA-M
MW2029.83 g/mol
LogP23.51
Rot. Bonds16

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

cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate (PubChem CID 159719881) has the molecular formula C108H114BrCsIN5O13 and a molecular weight of 2029.83 g/mol. Its IUPAC name is cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate.

Molecular Properties

Compound Namecesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate
PubChem CID159719881
Molecular FormulaC108H114BrCsIN5O13
Molecular Weight2029.83 g/mol
Exact Mass2027.57
IUPAC Namecesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate
SMILESBrC1C=CCCC1.CC#Cc1ccccc1.CCOC(=O)c1ccc(NC(C)=O)c(I)c1.CCOC(=O)c1ccc2[nH]c(-c3ccccc3)c(C)c2c1.CCOC(=O)c1ccc2[nH]c(C)c(-c3ccccc3)c2c1.CCOC(=O)c1ccc2c(c1)c(C)c(-c1ccccc1)n2C1C=CCCC1.Cc1c(-c2ccccc2)n(C2CCCCC2)c2ccc(C(=O)O)cc12.O.[Cs+].[OH-]
InChIInChI=1S/C24H25NO2.C22H23NO2.2C18H17NO2.C11H12INO3.C9H8.C6H9Br.Cs.2H2O/c1-3-27-24(26)19-14-15-22-21(16-19)17(2)23(18-10-6-4-7-11-18)25(22)20-12-8-5-9-13-20;1-15-19-14-17(22(24)25)12-13-20(19)23(18-10-6-3-7-11-18)21(15)16-8-4-2-5-9-16;1-3-21-18(20)14-9-10-16-15(11-14)17(12(2)19-16)13-7-5-4-6-8-13;1-3-21-18(20)14-9-10-16-15(11-14)12(2)17(19-16)13-7-5-4-6-8-13;1-3-16-11(15)8-4-5-10(9(12)6-8)13-7(2)14;1-2-6-9-7-4-3-5-8-9;7-6-4-2-1-3-5-6;;;/h4,6-8,10-12,14-16,20H,3,5,9,13H2,1-2H3;2,4-5,8-9,12-14,18H,3,6-7,10-11H2,1H3,(H,24,25);2*4-11,19H,3H2,1-2H3;4-6H,3H2,1-2H3,(H,13,14);3-5,7-8H,1H3;2,4,6H,1,3,5H2;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyIISRNJNCPUWSBA-UHFFFAOYSA-M
XLogP23.51
TPSA274.54 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002029.83
LogP ≤ 523.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate?
The IUPAC name of cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate (CID 159719881) is cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate.
What is the SMILES notation for cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate?
The canonical SMILES for cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate is BrC1C=CCCC1.CC#Cc1ccccc1.CCOC(=O)c1ccc(NC(C)=O)c(I)c1.CCOC(=O)c1ccc2[nH]c(-c3ccccc3)c(C)c2c1.CCOC(=O)c1ccc2[nH]c(C)c(-c3ccccc3)c2c1.CCOC(=O)c1ccc2c(c1)c(C)c(-c1ccccc1)n2C1C=CCCC1.Cc1c(-c2ccccc2)n(C2CCCCC2)c2ccc(C(=O)O)cc12.O.[Cs+].[OH-].
What is the InChIKey of cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate?
The InChIKey is IISRNJNCPUWSBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25NO2.C22H23NO2.2C18H17NO2.C11H12INO3.C9H8.C6H9Br.Cs.2H2O/c1-3-27-24(26)19-14-15-22-21(16-19)17(2)23(18-10-6-4-7-11-18)25(22)20-12-8-5-9-13-20;1-15-19-14-17(22(24)25)12-13-20(19)23(18-10-6-3-7-11-18)21(15)16-8-4-2-5-9-16;1-3-21-18(20)14-9-10-16-15(11-14)17(12(2)19-16)13-7-5-4-6-8-13;1-3-21-18(20)14-9-10-16-15(11-14)12(2)17(19-16)13-7-5-4-6-8-13;1-3-16-11(15)8-4-5-10(9(12)6-8)13-7(2)14;1-2-6-9-7-4-3-5-8-9;7-6-4-2-1-3-5-6;;;/h4,6-8,10-12,14-16,20H,3,5,9,13H2,1-2H3;2,4-5,8-9,12-14,18H,3,6-7,10-11H2,1H3,(H,24,25);2*4-11,19H,3H2,1-2H3;4-6H,3H2,1-2H3,(H,13,14);3-5,7-8H,1H3;2,4,6H,1,3,5H2;;2*1H2/q;;;;;;;+1;;/p-1.
What are the key properties of cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate?
cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate has a molecular weight of 2029.83 g/mol, XLogP of 23.51, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate is sourced from PubChem (CID 159719881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).