4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one

C32H32Br2N4O2 — CID 160725881

IUPAC4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one
SMILES[C-]#[N+]c1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCC(O)CC3)c2cc1C
InChIInChI=1S/C16H17BrN2O.C16H15BrN2O/c2*1-10-7-16-13(8-15(10)18-2)14(17)9-19(16)11-3-5-12(20)6-4-11/h7-9,11-12,20H,3-6H2,1H3;7-9,11H,3-6H2,1H3
InChIKeyRTRXAKHUCWFLSD-UHFFFAOYSA-N
MW664.44 g/mol
LogP9.69
Rot. Bonds2

About 4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one

4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one (PubChem CID 160725881) has the molecular formula C32H32Br2N4O2 and a molecular weight of 664.44 g/mol. Its IUPAC name is 4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one
PubChem CID160725881
Molecular FormulaC32H32Br2N4O2
Molecular Weight664.44 g/mol
Exact Mass662.09
IUPAC Name4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one
SMILES[C-]#[N+]c1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCC(O)CC3)c2cc1C
InChIInChI=1S/C16H17BrN2O.C16H15BrN2O/c2*1-10-7-16-13(8-15(10)18-2)14(17)9-19(16)11-3-5-12(20)6-4-11/h7-9,11-12,20H,3-6H2,1H3;7-9,11H,3-6H2,1H3
InChIKeyRTRXAKHUCWFLSD-UHFFFAOYSA-N
XLogP9.69
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.44
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol
CID 145759842
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-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one
CID 157385949
1-(4-Hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile
CID 157537785
3-Bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile
CID 158013178
4-[3-(3-Amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;4-[3-(3-amino-5-isocyanophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-one
CID 158103657
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
3-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one
CID 158525635
3-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one
CID 158819804

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one?
The IUPAC name of 4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one (CID 160725881) is 4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one?
The canonical SMILES for 4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one is [C-]#[N+]c1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CCC(O)CC3)c2cc1C.
What is the InChIKey of 4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one?
The InChIKey is RTRXAKHUCWFLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O.C16H15BrN2O/c2*1-10-7-16-13(8-15(10)18-2)14(17)9-19(16)11-3-5-12(20)6-4-11/h7-9,11-12,20H,3-6H2,1H3;7-9,11H,3-6H2,1H3.
What are the key properties of 4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one?
4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one has a molecular weight of 664.44 g/mol, XLogP of 9.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one is sourced from PubChem (CID 160725881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).