cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-amino-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

C106H112BrCsIN5O12 — CID 158003890

IUPACcesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-amino-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(N)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.C9H10INO2.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;1-2-13-9(12)6-3-4-8(11)7(10)5-6;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;3-5H,2,11H2,1H3;3-5,7-8H,1H3;2,4,6H,1,3,5H2;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyVZWUXGZZBWNCGZ-UHFFFAOYSA-M
MW1987.80 g/mol
LogP23.14
Rot. Bonds15

About cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-amino-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-amino-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 158003890) has the molecular formula C106H112BrCsIN5O12 and a molecular weight of 1987.80 g/mol. Its IUPAC name is cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-amino-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-amino-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 CID158003890
Molecular FormulaC106H112BrCsIN5O12
Molecular Weight1987.80 g/mol
Exact Mass1985.56
IUPAC Namecesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-amino-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(N)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.C9H10INO2.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;1-2-13-9(12)6-3-4-8(11)7(10)5-6;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;3-5H,2,11H2,1H3;3-5,7-8H,1H3;2,4,6H,1,3,5H2;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyVZWUXGZZBWNCGZ-UHFFFAOYSA-M
XLogP23.14
TPSA271.46 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001987.80
LogP ≤ 523.14
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-amino-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 with MolForge

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Related Compounds

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CID 160001396
1-(bromomethyl)-4-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 1H-indole-5-carboxylate;methyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate
CID 161979196
5,6,7,8-Tetrahydrocarbazole-3-carboxylic acid 3-dibutylaminopropyl ester sulfate (2:1)
CID 145453309
3-[3-[[3,5-bis(3,5-dimethylphenyl)-2-methoxycarbonylindol-1-yl]methyl]-5-methylphenyl]-5-(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid
CID 154962560
cesium;actinium;3-bromocyclohexene;1-cyclohex-2-en-1-yl-5-methyl-2-phenylindole;1-cyclohexyl-2-phenylindole-5-carboxylic acid;(2-iodo-4-methylphenyl)azanide;4-methylaniline;5-methyl-2-phenyl-1H-indole;prop-1-yne;hydroxide;hydrate
CID 157053514
lithium;1-bromo-4-fluorobenzene;1-(4-fluorophenyl)indole-5-carboxylic acid;methyl 1-(4-fluorophenyl)indole-5-carboxylate;methyl 1H-indole-5-carboxylate;hydroxide
CID 157068924
Tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1,2-dihydroindol-2-ylium-5-carboxylic acid
CID 157074120
5-methyl-1H-indene;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole;6-methyl-1H-indole;6-methyl-3H-indole;2-methyl-1H-indole-5-carboxylic acid;5-methyl-1H-isoindole;methyl 2-methyl-1H-indole-5-carboxylate
CID 157266905
bis(ethyl 6-amino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate);oxalic acid
CID 157355328
tert-butyl 2-[4-(bromomethyl)phenyl]benzoate;1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxylic acid;carbon dioxide;1H-indole-5-carboxylic acid
CID 157386459
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;9H-carbazole;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole-3-carbaldehyde;[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methanol;[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1-iodo-4-(4-methylphenyl)benzene
CID 157890595
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid
CID 158334845

Frequently Asked Questions

What is the IUPAC name of cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-amino-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-amino-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 158003890) is cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-amino-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-amino-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-amino-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(N)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-amino-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 VZWUXGZZBWNCGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25NO2.C22H23NO2.2C18H17NO2.C9H10INO2.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;1-2-13-9(12)6-3-4-8(11)7(10)5-6;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;3-5H,2,11H2,1H3;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-amino-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-amino-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 1987.80 g/mol, XLogP of 23.14, 15 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-amino-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 158003890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).