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

Related Compounds

5-Methyl-2-[3-(naphthalen-2-yloxy)-propyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 44350897
(1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-(1-methylindol-2-yl)-1-phenylbutan-2-ol
CID 145969230
4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline
CID 155517303
11-[(2-Bromophenyl)methyl]-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole
CID 162658065
3-[(4-Methoxynaphthalen-1-yl)methyl]-2-methyl-1-pentylindole
CID 85879918
1-[(4-Bromophenyl)methyl]-2-(4-fluorophenyl)-3-methyl-5-phenylmethoxyindole
CID 9805985
2-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-3-pentyl-1-[[2-(trifluoromethyl)phenyl]methyl]indole
CID 10211632
{[6-(3-Pentyl-1-[2-(trifluoromethyl)benzyl]-1H-indol-2-yl)-2-naphthyl]oxy}acetonitrile
CID 11364499
[(6-{5-phenyl-1-[4-(trifluoromethyl)benzyl]-1H-pyrrol-2-yl}-2-naphthyl)oxy]acetonitrile
CID 18439036
{[6-(3-Pentyl-1-[2-(trifluoromethyl)benzyl]-1H-indol-2-yl)-1-bromo-2-naphthyl]oxy}acetonitrile
CID 22327347
3,6-Dibromo-9-[2-fluoro-4-(3-methoxyphenyl)butyl]carbazole
CID 58065819
1,3-dibromo-2-methyl-5-propan-2-ylbenzene;1,2-difluoro-5-propan-2-yl-3-(trifluoromethyl)benzene;N,N-dimethyl-2-(3-methyl-5-propan-2-ylphenoxy)ethanamine;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylindole;3-propan-2-ylbenzonitrile
CID 158135700

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).