3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene

C34H27Br3N4O2 — CID 160707765

IUPAC3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene
SMILESCOc1ccc(CBr)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccc(OC)cc1
InChIInChI=1S/C17H13BrN2O.C9H5BrN2.C8H9BrO/c1-19-13-5-8-17-15(9-13)16(18)11-20(17)10-12-3-6-14(21-2)7-4-12;1-11-6-2-3-9-7(4-6)8(10)5-12-9;1-10-8-4-2-7(6-9)3-5-8/h3-9,11H,10H2,2H3;2-5,12H;2-5H,6H2,1H3
InChIKeyRRLJSPMBWXNYTK-UHFFFAOYSA-N
MW763.33 g/mol
LogP11.08
Rot. Bonds5

About 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene

3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene (PubChem CID 160707765) has the molecular formula C34H27Br3N4O2 and a molecular weight of 763.33 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene.

Molecular Properties

Compound Name3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene
PubChem CID160707765
Molecular FormulaC34H27Br3N4O2
Molecular Weight763.33 g/mol
Exact Mass759.97
IUPAC Name3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene
SMILESCOc1ccc(CBr)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccc(OC)cc1
InChIInChI=1S/C17H13BrN2O.C9H5BrN2.C8H9BrO/c1-19-13-5-8-17-15(9-13)16(18)11-20(17)10-12-3-6-14(21-2)7-4-12;1-11-6-2-3-9-7(4-6)8(10)5-12-9;1-10-8-4-2-7(6-9)3-5-8/h3-9,11H,10H2,2H3;2-5,12H;2-5H,6H2,1H3
InChIKeyRRLJSPMBWXNYTK-UHFFFAOYSA-N
XLogP11.08
TPSA47.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.33
LogP ≤ 511.08
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene?
The IUPAC name of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene (CID 160707765) is 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene.
What is the SMILES notation for 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene?
The canonical SMILES for 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene is COc1ccc(CBr)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccc(OC)cc1.
What is the InChIKey of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene?
The InChIKey is RRLJSPMBWXNYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O.C9H5BrN2.C8H9BrO/c1-19-13-5-8-17-15(9-13)16(18)11-20(17)10-12-3-6-14(21-2)7-4-12;1-11-6-2-3-9-7(4-6)8(10)5-12-9;1-10-8-4-2-7(6-9)3-5-8/h3-9,11H,10H2,2H3;2-5,12H;2-5H,6H2,1H3.
What are the key properties of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene?
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene has a molecular weight of 763.33 g/mol, XLogP of 11.08, 5 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-[(4-methoxyphenyl)methyl]indole;1-(bromomethyl)-4-methoxybenzene is sourced from PubChem (CID 160707765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).