1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene

C32H23Br3N4 — CID 159569122

IUPAC1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene
SMILESBrCc1ccccc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1
InChIInChI=1S/C16H11BrN2.C9H5BrN2.C7H7Br/c1-18-13-7-8-16-14(9-13)15(17)11-19(16)10-12-5-3-2-4-6-12;1-11-6-2-3-9-7(4-6)8(10)5-12-9;8-6-7-4-2-1-3-5-7/h2-9,11H,10H2;2-5,12H;1-5H,6H2
InChIKeyMHOXTTIZMKCEBT-UHFFFAOYSA-N
MW703.28 g/mol
LogP11.07
Rot. Bonds3

About 1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene

1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene (PubChem CID 159569122) has the molecular formula C32H23Br3N4 and a molecular weight of 703.28 g/mol. Its IUPAC name is 1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene.

Molecular Properties

Compound Name1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene
PubChem CID159569122
Molecular FormulaC32H23Br3N4
Molecular Weight703.28 g/mol
Exact Mass699.95
IUPAC Name1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene
SMILESBrCc1ccccc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1
InChIInChI=1S/C16H11BrN2.C9H5BrN2.C7H7Br/c1-18-13-7-8-16-14(9-13)15(17)11-19(16)10-12-5-3-2-4-6-12;1-11-6-2-3-9-7(4-6)8(10)5-12-9;8-6-7-4-2-1-3-5-7/h2-9,11H,10H2;2-5,12H;1-5H,6H2
InChIKeyMHOXTTIZMKCEBT-UHFFFAOYSA-N
XLogP11.07
TPSA29.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.28
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene?
The IUPAC name of 1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene (CID 159569122) is 1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene.
What is the SMILES notation for 1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene?
The canonical SMILES for 1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene is BrCc1ccccc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene?
The InChIKey is MHOXTTIZMKCEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2.C9H5BrN2.C7H7Br/c1-18-13-7-8-16-14(9-13)15(17)11-19(16)10-12-5-3-2-4-6-12;1-11-6-2-3-9-7(4-6)8(10)5-12-9;8-6-7-4-2-1-3-5-7/h2-9,11H,10H2;2-5,12H;1-5H,6H2.
What are the key properties of 1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene?
1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene has a molecular weight of 703.28 g/mol, XLogP of 11.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-bromo-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;bromomethylbenzene is sourced from PubChem (CID 159569122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).