3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole

C34H27BrN4O2 — CID 160952632

IUPAC3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole
SMILES[C-]#[N+]c1cc2c(Br)cn(-c3ccc(OC)cc3)c2cc1C.[C-]#[N+]c1cc2ccn(-c3ccc(OC)cc3)c2cc1C
InChIInChI=1S/C17H13BrN2O.C17H14N2O/c1-11-8-17-14(9-16(11)19-2)15(18)10-20(17)12-4-6-13(21-3)7-5-12;1-12-10-17-13(11-16(12)18-2)8-9-19(17)14-4-6-15(20-3)7-5-14/h4-10H,1,3H3;4-11H,1,3H3
InChIKeySVYSELFVADSKDP-UHFFFAOYSA-N
MW603.52 g/mol
LogP9.76
Rot. Bonds4

About 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole

3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole (PubChem CID 160952632) has the molecular formula C34H27BrN4O2 and a molecular weight of 603.52 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole.

Molecular Properties

Compound Name3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole
PubChem CID160952632
Molecular FormulaC34H27BrN4O2
Molecular Weight603.52 g/mol
Exact Mass602.13
IUPAC Name3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole
SMILES[C-]#[N+]c1cc2c(Br)cn(-c3ccc(OC)cc3)c2cc1C.[C-]#[N+]c1cc2ccn(-c3ccc(OC)cc3)c2cc1C
InChIInChI=1S/C17H13BrN2O.C17H14N2O/c1-11-8-17-14(9-16(11)19-2)15(18)10-20(17)12-4-6-13(21-3)7-5-12;1-12-10-17-13(11-16(12)18-2)8-9-19(17)14-4-6-15(20-3)7-5-14/h4-10H,1,3H3;4-11H,1,3H3
InChIKeySVYSELFVADSKDP-UHFFFAOYSA-N
XLogP9.76
TPSA37.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole?
The IUPAC name of 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole (CID 160952632) is 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole.
What is the SMILES notation for 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole?
The canonical SMILES for 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole is [C-]#[N+]c1cc2c(Br)cn(-c3ccc(OC)cc3)c2cc1C.[C-]#[N+]c1cc2ccn(-c3ccc(OC)cc3)c2cc1C.
What is the InChIKey of 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole?
The InChIKey is SVYSELFVADSKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O.C17H14N2O/c1-11-8-17-14(9-16(11)19-2)15(18)10-20(17)12-4-6-13(21-3)7-5-12;1-12-10-17-13(11-16(12)18-2)8-9-19(17)14-4-6-15(20-3)7-5-14/h4-10H,1,3H3;4-11H,1,3H3.
What are the key properties of 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole?
3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole has a molecular weight of 603.52 g/mol, XLogP of 9.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;5-isocyano-1-(4-methoxyphenyl)-6-methylindole is sourced from PubChem (CID 160952632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).