2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile

C32H29BrN2O — CID 22327345

IUPAC2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile
SMILESCCCCCc1c(-c2ccc3c(Br)c(OCC#N)ccc3c2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C32H29BrN2O/c1-2-3-5-13-28-27-12-8-9-14-29(27)35(22-23-10-6-4-7-11-23)32(28)25-15-17-26-24(21-25)16-18-30(31(26)33)36-20-19-34/h4,6-12,14-18,21H,2-3,5,13,20,22H2,1H3
InChIKeyQYQANRMXPXOKPF-UHFFFAOYSA-N
MW537.50 g/mol
LogP8.91
Rot. Bonds9

About 2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile

2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile (PubChem CID 22327345) has the molecular formula C32H29BrN2O and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile
PubChem CID22327345
Molecular FormulaC32H29BrN2O
Molecular Weight537.50 g/mol
Exact Mass536.15
IUPAC Name2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile
SMILESCCCCCc1c(-c2ccc3c(Br)c(OCC#N)ccc3c2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C32H29BrN2O/c1-2-3-5-13-28-27-12-8-9-14-29(27)35(22-23-10-6-4-7-11-23)32(28)25-15-17-26-24(21-25)16-18-30(31(26)33)36-20-19-34/h4,6-12,14-18,21H,2-3,5,13,20,22H2,1H3
InChIKeyQYQANRMXPXOKPF-UHFFFAOYSA-N
XLogP8.91
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile?
The IUPAC name of 2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile (CID 22327345) is 2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile.
What is the SMILES notation for 2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile?
The canonical SMILES for 2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile is CCCCCc1c(-c2ccc3c(Br)c(OCC#N)ccc3c2)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile?
The InChIKey is QYQANRMXPXOKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrN2O/c1-2-3-5-13-28-27-12-8-9-14-29(27)35(22-23-10-6-4-7-11-23)32(28)25-15-17-26-24(21-25)16-18-30(31(26)33)36-20-19-34/h4,6-12,14-18,21H,2-3,5,13,20,22H2,1H3.
What are the key properties of 2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile?
2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile has a molecular weight of 537.50 g/mol, XLogP of 8.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzyl-3-pentylindol-2-yl)-1-bromonaphthalen-2-yl]oxyacetonitrile is sourced from PubChem (CID 22327345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).