3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane

C30H31Br3N4O2 — CID 157059980

IUPAC3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane
SMILESBrCC1CCCOC1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CC1CCCOC1
InChIInChI=1S/C15H15BrN2O.C9H5BrN2.C6H11BrO/c1-17-12-4-5-15-13(7-12)14(16)9-18(15)8-11-3-2-6-19-10-11;1-11-6-2-3-9-7(4-6)8(10)5-12-9;7-4-6-2-1-3-8-5-6/h4-5,7,9,11H,2-3,6,8,10H2;2-5,12H;6H,1-5H2
InChIKeyABFJAHLVJBPYER-UHFFFAOYSA-N
MW719.32 g/mol
LogP9.67
Rot. Bonds3

About 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane

3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane (PubChem CID 157059980) has the molecular formula C30H31Br3N4O2 and a molecular weight of 719.32 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane.

Molecular Properties

Compound Name3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane
PubChem CID157059980
Molecular FormulaC30H31Br3N4O2
Molecular Weight719.32 g/mol
Exact Mass716.00
IUPAC Name3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane
SMILESBrCC1CCCOC1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CC1CCCOC1
InChIInChI=1S/C15H15BrN2O.C9H5BrN2.C6H11BrO/c1-17-12-4-5-15-13(7-12)14(16)9-18(15)8-11-3-2-6-19-10-11;1-11-6-2-3-9-7(4-6)8(10)5-12-9;7-4-6-2-1-3-8-5-6/h4-5,7,9,11H,2-3,6,8,10H2;2-5,12H;6H,1-5H2
InChIKeyABFJAHLVJBPYER-UHFFFAOYSA-N
XLogP9.67
TPSA47.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.32
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-5-isocyano-1-(oxan-3-ylmethyl)indole
CID 141649587
3-[5-Isocyano-1-(oxan-3-ylmethyl)indol-3-yl]aniline
CID 141649736
3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene
CID 157193169
5-bromo-1H-indole;5-bromo-1-(2-methoxyethyl)indole
CID 157643535
4-bromobut-1-ene;3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;3-bromo-5-isocyano-6-methyl-1H-indole;methane
CID 157683597
3-bromo-5-isocyano-1H-indole;[3-(3-bromo-5-isocyanoindol-1-yl)cyclopentyl]oxy-tert-butyl-dimethylsilane;tert-butyl-dimethyl-(3-methylcyclopentyl)oxysilane
CID 157984719
3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane
CID 158326283
3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane
CID 158626882
aniline;3,6-dibromo-9-(oxan-2-yl)carbazole;3-N,6-N-diphenyl-9H-carbazole-3,6-diamine;9-(oxan-2-yl)-3-N,6-N-diphenylcarbazole-3,6-diamine
CID 158667134
3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole
CID 158691800
3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane
CID 159175171
1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene
CID 159569122

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane?
The IUPAC name of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane (CID 157059980) is 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane.
What is the SMILES notation for 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane?
The canonical SMILES for 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane is BrCC1CCCOC1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CC1CCCOC1.
What is the InChIKey of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane?
The InChIKey is ABFJAHLVJBPYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O.C9H5BrN2.C6H11BrO/c1-17-12-4-5-15-13(7-12)14(16)9-18(15)8-11-3-2-6-19-10-11;1-11-6-2-3-9-7(4-6)8(10)5-12-9;7-4-6-2-1-3-8-5-6/h4-5,7,9,11H,2-3,6,8,10H2;2-5,12H;6H,1-5H2.
What are the key properties of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane?
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane has a molecular weight of 719.32 g/mol, XLogP of 9.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane is sourced from PubChem (CID 157059980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).