2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide)

C39H46Br3NO6 — CID 159482204

IUPAC2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide)
SMILESCC(=O)CBr.CC(=O)Cn1c(Br)c(C2CCCCC2)c2ccc(C)cc21.Cc1ccc2c(c1)CC(Br)=C2C1CCCCC1.O=C=O.O=C=O
InChIInChI=1S/C18H22BrNO.C16H19Br.C3H5BrO.2CO2/c1-12-8-9-15-16(10-12)20(11-13(2)21)18(19)17(15)14-6-4-3-5-7-14;1-11-7-8-14-13(9-11)10-15(17)16(14)12-5-3-2-4-6-12;1-3(5)2-4;2*2-1-3/h8-10,14H,3-7,11H2,1-2H3;7-9,12H,2-6,10H2,1H3;2H2,1H3;;
InChIKeyLXDGCEAYNCIOAS-UHFFFAOYSA-N
MW864.51 g/mol
LogP10.39
Rot. Bonds5

About 2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide)

2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide) (PubChem CID 159482204) has the molecular formula C39H46Br3NO6 and a molecular weight of 864.51 g/mol. Its IUPAC name is 2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide).

Molecular Properties

Compound Name2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide)
PubChem CID159482204
Molecular FormulaC39H46Br3NO6
Molecular Weight864.51 g/mol
Exact Mass861.09
IUPAC Name2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide)
SMILESCC(=O)CBr.CC(=O)Cn1c(Br)c(C2CCCCC2)c2ccc(C)cc21.Cc1ccc2c(c1)CC(Br)=C2C1CCCCC1.O=C=O.O=C=O
InChIInChI=1S/C18H22BrNO.C16H19Br.C3H5BrO.2CO2/c1-12-8-9-15-16(10-12)20(11-13(2)21)18(19)17(15)14-6-4-3-5-7-14;1-11-7-8-14-13(9-11)10-15(17)16(14)12-5-3-2-4-6-12;1-3(5)2-4;2*2-1-3/h8-10,14H,3-7,11H2,1-2H3;7-9,12H,2-6,10H2,1H3;2H2,1H3;;
InChIKeyLXDGCEAYNCIOAS-UHFFFAOYSA-N
XLogP10.39
TPSA107.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.51
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethanamine;tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;bis(carbon dioxide)
CID 158999290
2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione
CID 66801577
methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate
CID 58765170
carbon dioxide;2-chloro-N-[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]acetamide
CID 123446442
tert-butyl 19-cyclohexyl-15-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9-carboxylate;bis(carbon dioxide);2-[[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl methanesulfonate
CID 157361659
methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate
CID 23152393
carbon dioxide;2-[2-[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]ethoxy]oxane
CID 123777573
methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate
CID 23152709
carbon dioxide;3-cyclohexyl-6-methyl-1H-indene
CID 123321986
2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid
CID 58923421
tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate
CID 157255238
13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one
CID 66801474

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide)?
The IUPAC name of 2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide) (CID 159482204) is 2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide).
What is the SMILES notation for 2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide)?
The canonical SMILES for 2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide) is CC(=O)CBr.CC(=O)Cn1c(Br)c(C2CCCCC2)c2ccc(C)cc21.Cc1ccc2c(c1)CC(Br)=C2C1CCCCC1.O=C=O.O=C=O.
What is the InChIKey of 2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide)?
The InChIKey is LXDGCEAYNCIOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO.C16H19Br.C3H5BrO.2CO2/c1-12-8-9-15-16(10-12)20(11-13(2)21)18(19)17(15)14-6-4-3-5-7-14;1-11-7-8-14-13(9-11)10-15(17)16(14)12-5-3-2-4-6-12;1-3(5)2-4;2*2-1-3/h8-10,14H,3-7,11H2,1-2H3;7-9,12H,2-6,10H2,1H3;2H2,1H3;;.
What are the key properties of 2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide)?
2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide) has a molecular weight of 864.51 g/mol, XLogP of 10.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-cyclohexyl-6-methyl-1H-indene;1-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)propan-2-one;1-bromopropan-2-one;bis(carbon dioxide) is sourced from PubChem (CID 159482204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).