3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole

C17H10BrN3 — CID 59364240

IUPAC3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole
SMILES[C-]#[N+]c1ccc2[nH]cc(-c3c[nH]c4ccc(Br)cc34)c2c1
InChIInChI=1S/C17H10BrN3/c1-19-11-3-5-17-13(7-11)15(9-21-17)14-8-20-16-4-2-10(18)6-12(14)16/h2-9,20-21H
InChIKeyLCKYHUPQAJWCCT-UHFFFAOYSA-N
MW336.19 g/mol
LogP5.63
Rot. Bonds1

About 3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole

3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole (PubChem CID 59364240) has the molecular formula C17H10BrN3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole
PubChem CID59364240
Molecular FormulaC17H10BrN3
Molecular Weight336.19 g/mol
Exact Mass335.01
IUPAC Name3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole
SMILES[C-]#[N+]c1ccc2[nH]cc(-c3c[nH]c4ccc(Br)cc34)c2c1
InChIInChI=1S/C17H10BrN3/c1-19-11-3-5-17-13(7-11)15(9-21-17)14-8-20-16-4-2-10(18)6-12(14)16/h2-9,20-21H
InChIKeyLCKYHUPQAJWCCT-UHFFFAOYSA-N
XLogP5.63
TPSA35.94 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.19
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole (CID 59364240) is 3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole is [C-]#[N+]c1ccc2[nH]cc(-c3c[nH]c4ccc(Br)cc34)c2c1.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole?
The InChIKey is LCKYHUPQAJWCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3/c1-19-11-3-5-17-13(7-11)15(9-21-17)14-8-20-16-4-2-10(18)6-12(14)16/h2-9,20-21H.
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole?
3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole has a molecular weight of 336.19 g/mol, XLogP of 5.63, 1 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-5-isocyano-1H-indole is sourced from PubChem (CID 59364240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).