[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol

C38H48Br2N4O2Si — CID 160967351

IUPAC[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol
SMILES[C-]#[N+]c1cc2c(Br)cn([C@@H]3CCC[C@@H](O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CCC[C@@H](O[Si](C)(C)C(C)(C)C)C3)c2cc1C
InChIInChI=1S/C22H31BrN2OSi.C16H17BrN2O/c1-15-11-21-18(13-20(15)24-5)19(23)14-25(21)16-9-8-10-17(12-16)26-27(6,7)22(2,3)4;1-10-6-16-13(8-15(10)18-2)14(17)9-19(16)11-4-3-5-12(20)7-11/h11,13-14,16-17H,8-10,12H2,1-4,6-7H3;6,8-9,11-12,20H,3-5,7H2,1H3/t16-,17-;11-,12-/m11/s1
InChIKeySXUKRNZVARYQJC-RQVGAGOTSA-N
MW780.72 g/mol
LogP12.51
Rot. Bonds4

About [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol

[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol (PubChem CID 160967351) has the molecular formula C38H48Br2N4O2Si and a molecular weight of 780.72 g/mol. Its IUPAC name is [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol
PubChem CID160967351
Molecular FormulaC38H48Br2N4O2Si
Molecular Weight780.72 g/mol
Exact Mass778.19
IUPAC Name[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol
SMILES[C-]#[N+]c1cc2c(Br)cn([C@@H]3CCC[C@@H](O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CCC[C@@H](O[Si](C)(C)C(C)(C)C)C3)c2cc1C
InChIInChI=1S/C22H31BrN2OSi.C16H17BrN2O/c1-15-11-21-18(13-20(15)24-5)19(23)14-25(21)16-9-8-10-17(12-16)26-27(6,7)22(2,3)4;1-10-6-16-13(8-15(10)18-2)14(17)9-19(16)11-4-3-5-12(20)7-11/h11,13-14,16-17H,8-10,12H2,1-4,6-7H3;6,8-9,11-12,20H,3-5,7H2,1H3/t16-,17-;11-,12-/m11/s1
InChIKeySXUKRNZVARYQJC-RQVGAGOTSA-N
XLogP12.51
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.72
LogP ≤ 512.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol with MolForge

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Related Compounds

4-(3-Bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol
CID 145759842
cis-(1S,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol
CID 145769031
[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl]oxy-tert-butyl-dimethylsilane
CID 145769092
trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol
CID 145769095
[(1S,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 145769164
[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 145769177
[(1S,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl]oxy-tert-butyl-dimethylsilane
CID 145769211
3-(3-Bromo-5-isocyano-6-methylindol-1-yl)propane-1,2-diol;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole
CID 157212872
3-(3-Bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole
CID 158130155
3-Bromo-1-but-3-enyl-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol
CID 158383106
[(1S,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;cis-(1S,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol
CID 158460367
[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl] methanesulfonate;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentan-1-ol
CID 158460368

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol?
The IUPAC name of [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol (CID 160967351) is [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol.
What is the SMILES notation for [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol?
The canonical SMILES for [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol is [C-]#[N+]c1cc2c(Br)cn([C@@H]3CCC[C@@H](O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CCC[C@@H](O[Si](C)(C)C(C)(C)C)C3)c2cc1C.
What is the InChIKey of [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol?
The InChIKey is SXUKRNZVARYQJC-RQVGAGOTSA-N. The full InChI is InChI=1S/C22H31BrN2OSi.C16H17BrN2O/c1-15-11-21-18(13-20(15)24-5)19(23)14-25(21)16-9-8-10-17(12-16)26-27(6,7)22(2,3)4;1-10-6-16-13(8-15(10)18-2)14(17)9-19(16)11-4-3-5-12(20)7-11/h11,13-14,16-17H,8-10,12H2,1-4,6-7H3;6,8-9,11-12,20H,3-5,7H2,1H3/t16-,17-;11-,12-/m11/s1.
What are the key properties of [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol?
[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol has a molecular weight of 780.72 g/mol, XLogP of 12.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol is sourced from PubChem (CID 160967351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).