3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane

C27H27Br3N4 — CID 158626882

IUPAC3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane
SMILESC.C=CCBr.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1C.[C-]#[N+]c1cc2c(Br)cn(CC=C)c2cc1C
InChIInChI=1S/C13H11BrN2.C10H7BrN2.C3H5Br.CH4/c1-4-5-16-8-11(14)10-7-12(15-3)9(2)6-13(10)16;1-6-3-10-7(4-9(6)12-2)8(11)5-13-10;1-2-3-4;/h4,6-8H,1,5H2,2H3;3-5,13H,1H3;2H,1,3H2;1H4
InChIKeyHYRZPKSWPGMGAE-UHFFFAOYSA-N
MW647.25 g/mol
LogP10.44
Rot. Bonds3

About 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane

3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane (PubChem CID 158626882) has the molecular formula C27H27Br3N4 and a molecular weight of 647.25 g/mol. Its IUPAC name is 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane.

Molecular Properties

Compound Name3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane
PubChem CID158626882
Molecular FormulaC27H27Br3N4
Molecular Weight647.25 g/mol
Exact Mass643.98
IUPAC Name3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane
SMILESC.C=CCBr.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1C.[C-]#[N+]c1cc2c(Br)cn(CC=C)c2cc1C
InChIInChI=1S/C13H11BrN2.C10H7BrN2.C3H5Br.CH4/c1-4-5-16-8-11(14)10-7-12(15-3)9(2)6-13(10)16;1-6-3-10-7(4-9(6)12-2)8(11)5-13-10;1-2-3-4;/h4,6-8H,1,5H2,2H3;3-5,13H,1H3;2H,1,3H2;1H4
InChIKeyHYRZPKSWPGMGAE-UHFFFAOYSA-N
XLogP10.44
TPSA29.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.25
LogP ≤ 510.44
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane?
The IUPAC name of 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) is 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane.
What is the SMILES notation for 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane?
The canonical SMILES for 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane is C.C=CCBr.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1C.[C-]#[N+]c1cc2c(Br)cn(CC=C)c2cc1C.
What is the InChIKey of 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane?
The InChIKey is HYRZPKSWPGMGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2.C10H7BrN2.C3H5Br.CH4/c1-4-5-16-8-11(14)10-7-12(15-3)9(2)6-13(10)16;1-6-3-10-7(4-9(6)12-2)8(11)5-13-10;1-2-3-4;/h4,6-8H,1,5H2,2H3;3-5,13H,1H3;2H,1,3H2;1H4.
What are the key properties of 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane?
3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane has a molecular weight of 647.25 g/mol, XLogP of 10.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-isocyano-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-prop-2-enylindole;3-bromoprop-1-ene;methane is sourced from PubChem (CID 158626882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).