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

C80H87AcBrCsIN5O4- — CID 157053514

IUPACcesium;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
SMILESBrC1C=CCCC1.C#CC.Cc1ccc(N)cc1.Cc1ccc([NH-])c(I)c1.Cc1ccc2[nH]c(-c3ccccc3)cc2c1.Cc1ccc2c(c1)cc(-c1ccccc1)n2C1C=CCCC1.O.O=C(O)c1ccc2c(c1)cc(-c1ccccc1)n2C1CCCCC1.[Ac].[Cs+].[OH-]
InChIInChI=1S/C21H21NO2.C21H21N.C15H13N.C7H7IN.C7H9N.C6H9Br.C3H4.Ac.Cs.2H2O/c23-21(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;1-16-12-13-20-18(14-16)15-21(17-8-4-2-5-9-17)22(20)19-10-6-3-7-11-19;1-11-7-8-14-13(9-11)10-15(16-14)12-5-3-2-4-6-12;1-5-2-3-7(9)6(8)4-5;1-6-2-4-7(8)5-3-6;7-6-4-2-1-3-5-6;1-3-2;;;;/h1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H,23,24);2,4-6,8-10,12-15,19H,3,7,11H2,1H3;2-10,16H,1H3;2-4,9H,1H3;2-5H,8H2,1H3;2,4,6H,1,3,5H2;1H,2H3;;;2*1H2/q;;;-1;;;;;+1;;/p-1
InChIKeyBBAVSCRDXCCGQP-UHFFFAOYSA-M
MW1749.32 g/mol
LogP19.55
Rot. Bonds6

About 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

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 (PubChem CID 157053514) has the molecular formula C80H87AcBrCsIN5O4- and a molecular weight of 1749.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecesium;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
PubChem CID157053514
Molecular FormulaC80H87AcBrCsIN5O4-
Molecular Weight1749.32 g/mol
Exact Mass1747.43
IUPAC Namecesium;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
SMILESBrC1C=CCCC1.C#CC.Cc1ccc(N)cc1.Cc1ccc([NH-])c(I)c1.Cc1ccc2[nH]c(-c3ccccc3)cc2c1.Cc1ccc2c(c1)cc(-c1ccccc1)n2C1C=CCCC1.O.O=C(O)c1ccc2c(c1)cc(-c1ccccc1)n2C1CCCCC1.[Ac].[Cs+].[OH-]
InChIInChI=1S/C21H21NO2.C21H21N.C15H13N.C7H7IN.C7H9N.C6H9Br.C3H4.Ac.Cs.2H2O/c23-21(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;1-16-12-13-20-18(14-16)15-21(17-8-4-2-5-9-17)22(20)19-10-6-3-7-11-19;1-11-7-8-14-13(9-11)10-15(16-14)12-5-3-2-4-6-12;1-5-2-3-7(9)6(8)4-5;1-6-2-4-7(8)5-3-6;7-6-4-2-1-3-5-6;1-3-2;;;;/h1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H,23,24);2,4-6,8-10,12-15,19H,3,7,11H2,1H3;2-10,16H,1H3;2-4,9H,1H3;2-5H,8H2,1H3;2,4,6H,1,3,5H2;1H,2H3;;;2*1H2/q;;;-1;;;;;+1;;/p-1
InChIKeyBBAVSCRDXCCGQP-UHFFFAOYSA-M
XLogP19.55
TPSA174.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001749.32
LogP ≤ 519.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', '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;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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate
CID 160001396
3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid
CID 160544167
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
1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 19710722
6-(6-Carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid
CID 20588959
6-(6-Carboxy-9-ethylcarbazol-3-yl)-9-ethylcarbazole-3-carboxylic acid
CID 67919484
CID 69503532
CID 69503532
9H-carbazole-3-carboxylic acid;6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
CID 118666916
1-[6-Acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione
CID 143973334
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
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
lithium;1,2-difluoro-4-iodobenzene;1-(3,4-difluorophenyl)indole-5-carboxylic acid;1-[1-(3,4-difluorophenyl)indol-5-yl]ethanone;1-(1,2-dihydroindol-2-ylium-5-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide
CID 157209962

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is BrC1C=CCCC1.C#CC.Cc1ccc(N)cc1.Cc1ccc([NH-])c(I)c1.Cc1ccc2[nH]c(-c3ccccc3)cc2c1.Cc1ccc2c(c1)cc(-c1ccccc1)n2C1C=CCCC1.O.O=C(O)c1ccc2c(c1)cc(-c1ccccc1)n2C1CCCCC1.[Ac].[Cs+].[OH-].
What is the InChIKey of 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?
The InChIKey is BBAVSCRDXCCGQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21NO2.C21H21N.C15H13N.C7H7IN.C7H9N.C6H9Br.C3H4.Ac.Cs.2H2O/c23-21(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;1-16-12-13-20-18(14-16)15-21(17-8-4-2-5-9-17)22(20)19-10-6-3-7-11-19;1-11-7-8-14-13(9-11)10-15(16-14)12-5-3-2-4-6-12;1-5-2-3-7(9)6(8)4-5;1-6-2-4-7(8)5-3-6;7-6-4-2-1-3-5-6;1-3-2;;;;/h1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H,23,24);2,4-6,8-10,12-15,19H,3,7,11H2,1H3;2-10,16H,1H3;2-4,9H,1H3;2-5H,8H2,1H3;2,4,6H,1,3,5H2;1H,2H3;;;2*1H2/q;;;-1;;;;;+1;;/p-1.
What are the key properties of 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?
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 has a molecular weight of 1749.32 g/mol, XLogP of 19.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157053514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).