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)

C42H55Br2N3O6 — CID 158999290

IUPAC2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethanamine;tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;bis(carbon dioxide)
SMILESCc1ccc2c(C3CCCCC3)c(Br)n(CCCC(=O)OC(C)(C)C)c2c1.Cc1ccc2c(C3CCCCC3)c(Br)n(CCN)c2c1.O=C=O.O=C=O
InChIInChI=1S/C23H32BrNO2.C17H23BrN2.2CO2/c1-16-12-13-18-19(15-16)25(14-8-11-20(26)27-23(2,3)4)22(24)21(18)17-9-6-5-7-10-17;1-12-7-8-14-15(11-12)20(10-9-19)17(18)16(14)13-5-3-2-4-6-13;2*2-1-3/h12-13,15,17H,5-11,14H2,1-4H3;7-8,11,13H,2-6,9-10,19H2,1H3;;
InChIKeyJRDJPPZDVQPGQT-UHFFFAOYSA-N
MW857.72 g/mol
LogP10.43
Rot. Bonds8

About 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)

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) (PubChem CID 158999290) has the molecular formula C42H55Br2N3O6 and a molecular weight of 857.72 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethanamine;tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;bis(carbon dioxide)
PubChem CID158999290
Molecular FormulaC42H55Br2N3O6
Molecular Weight857.72 g/mol
Exact Mass855.25
IUPAC Name2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethanamine;tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;bis(carbon dioxide)
SMILESCc1ccc2c(C3CCCCC3)c(Br)n(CCCC(=O)OC(C)(C)C)c2c1.Cc1ccc2c(C3CCCCC3)c(Br)n(CCN)c2c1.O=C=O.O=C=O
InChIInChI=1S/C23H32BrNO2.C17H23BrN2.2CO2/c1-16-12-13-18-19(15-16)25(14-8-11-20(26)27-23(2,3)4)22(24)21(18)17-9-6-5-7-10-17;1-12-7-8-14-15(11-12)20(10-9-19)17(18)16(14)13-5-3-2-4-6-13;2*2-1-3/h12-13,15,17H,5-11,14H2,1-4H3;7-8,11,13H,2-6,9-10,19H2,1H3;;
InChIKeyJRDJPPZDVQPGQT-UHFFFAOYSA-N
XLogP10.43
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.72
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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) with MolForge

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Related Compounds

methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate
CID 23152393
2-[2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethyl]isoindole-1,3-dione
CID 66801577
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
tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate
CID 88586300
methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate
CID 58765170
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
methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate
CID 68921984
[3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid
CID 59664971
methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate
CID 23152709
methyl 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
CID 11248662
tert-butyl 4-(5-bromo-3-cyclobutylpyrazolo[1,5-a]pyridin-2-yl)butanoate
CID 168979598
(2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate
CID 90977095

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1ccc2c(C3CCCCC3)c(Br)n(CCCC(=O)OC(C)(C)C)c2c1.Cc1ccc2c(C3CCCCC3)c(Br)n(CCN)c2c1.O=C=O.O=C=O.
What is the InChIKey of 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)?
The InChIKey is JRDJPPZDVQPGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrNO2.C17H23BrN2.2CO2/c1-16-12-13-18-19(15-16)25(14-8-11-20(26)27-23(2,3)4)22(24)21(18)17-9-6-5-7-10-17;1-12-7-8-14-15(11-12)20(10-9-19)17(18)16(14)13-5-3-2-4-6-13;2*2-1-3/h12-13,15,17H,5-11,14H2,1-4H3;7-8,11,13H,2-6,9-10,19H2,1H3;;.
What are the key properties of 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)?
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) has a molecular weight of 857.72 g/mol, XLogP of 10.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158999290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).