2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate

C64H91BrF2N4O5Pd — CID 159601993

IUPAC2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate
SMILESC.CF.CF.CO.Cc1ccc2c(C3=CCCCC3)c[nH]c2c1.Cc1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.Cc1ccc2c(C3CCCCC3)c[nH]c2c1.O.O=C(O)c1ccc2cc[nH]c2c1.O=C1CCCCC1.[H][3H].[H][3H].[Pd]
InChIInChI=1S/C15H18BrN.C15H19N.C15H17N.C9H7NO2.C6H10O.2CH3F.CH4O.CH4.H2O.Pd.2H2/c1-10-7-8-12-13(9-10)17-15(16)14(12)11-5-3-2-4-6-11;2*1-11-7-8-13-14(10-16-15(13)9-11)12-5-3-2-4-6-12;11-9(12)7-2-1-6-3-4-10-8(6)5-7;7-6-4-2-1-3-5-6;3*1-2;;;;;/h7-9,11,17H,2-6H2,1H3;7-10,12,16H,2-6H2,1H3;5,7-10,16H,2-4,6H2,1H3;1-5,10H,(H,11,12);1-5H2;2*1H3;2H,1H3;1H4;1H2;;2*1H/i;;;;;;;;;;;2*1+2
InChIKeyYKDNNUWDJVPRBF-KANIZTHLSA-N
MW1224.79 g/mol
LogP18.71
Rot. Bonds4

About 2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate

2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate (PubChem CID 159601993) has the molecular formula C64H91BrF2N4O5Pd and a molecular weight of 1224.79 g/mol. Its IUPAC name is 2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate.

Molecular Properties

Compound Name2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate
PubChem CID159601993
Molecular FormulaC64H91BrF2N4O5Pd
Molecular Weight1224.79 g/mol
Exact Mass1222.53
IUPAC Name2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate
SMILESC.CF.CF.CO.Cc1ccc2c(C3=CCCCC3)c[nH]c2c1.Cc1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.Cc1ccc2c(C3CCCCC3)c[nH]c2c1.O.O=C(O)c1ccc2cc[nH]c2c1.O=C1CCCCC1.[H][3H].[H][3H].[Pd]
InChIInChI=1S/C15H18BrN.C15H19N.C15H17N.C9H7NO2.C6H10O.2CH3F.CH4O.CH4.H2O.Pd.2H2/c1-10-7-8-12-13(9-10)17-15(16)14(12)11-5-3-2-4-6-11;2*1-11-7-8-13-14(10-16-15(13)9-11)12-5-3-2-4-6-12;11-9(12)7-2-1-6-3-4-10-8(6)5-7;7-6-4-2-1-3-5-6;3*1-2;;;;;/h7-9,11,17H,2-6H2,1H3;7-10,12,16H,2-6H2,1H3;5,7-10,16H,2-4,6H2,1H3;1-5,10H,(H,11,12);1-5H2;2*1H3;2H,1H3;1H4;1H2;;2*1H/i;;;;;;;;;;;2*1+2
InChIKeyYKDNNUWDJVPRBF-KANIZTHLSA-N
XLogP18.71
TPSA169.26 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001224.79
LogP ≤ 518.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Analyze 2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate with MolForge

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Related Compounds

3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid
CID 139526006
N-methyl-3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]propanamide;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide
CID 157776520
3-(3-Fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 158063960
sodium;3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methanolate;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen
CID 158525625
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid
CID 160965289
3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen
CID 161467040
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-but-3-enyl-3-cyclohexyl-7-ethenyl-4-methyl-2-phenylindole-6-carboxylic acid;1H-indole
CID 67375811
1-cyclohex-3-en-1-ylindole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid
CID 68560913
3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid
CID 68560921
(2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid
CID 68794479
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate
CID 69094368

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate?
The IUPAC name of 2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate (CID 159601993) is 2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate.
What is the SMILES notation for 2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate?
The canonical SMILES for 2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate is C.CF.CF.CO.Cc1ccc2c(C3=CCCCC3)c[nH]c2c1.Cc1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.Cc1ccc2c(C3CCCCC3)c[nH]c2c1.O.O=C(O)c1ccc2cc[nH]c2c1.O=C1CCCCC1.[H][3H].[H][3H].[Pd].
What is the InChIKey of 2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate?
The InChIKey is YKDNNUWDJVPRBF-KANIZTHLSA-N. The full InChI is InChI=1S/C15H18BrN.C15H19N.C15H17N.C9H7NO2.C6H10O.2CH3F.CH4O.CH4.H2O.Pd.2H2/c1-10-7-8-12-13(9-10)17-15(16)14(12)11-5-3-2-4-6-11;2*1-11-7-8-13-14(10-16-15(13)9-11)12-5-3-2-4-6-12;11-9(12)7-2-1-6-3-4-10-8(6)5-7;7-6-4-2-1-3-5-6;3*1-2;;;;;/h7-9,11,17H,2-6H2,1H3;7-10,12,16H,2-6H2,1H3;5,7-10,16H,2-4,6H2,1H3;1-5,10H,(H,11,12);1-5H2;2*1H3;2H,1H3;1H4;1H2;;2*1H/i;;;;;;;;;;;2*1+2.
What are the key properties of 2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate?
2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate has a molecular weight of 1224.79 g/mol, XLogP of 18.71, 4 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-cyclohexyl-6-methyl-1H-indole;cyclohexanone;3-(cyclohexen-1-yl)-6-methyl-1H-indole;3-cyclohexyl-6-methyl-1H-indole;fluoromethane;1H-indole-6-carboxylic acid;methane;methanol;palladium;bis(tritium monohydride);hydrate is sourced from PubChem (CID 159601993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).