2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile

C24H27FN2O — CID 169303399

IUPAC2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile
SMILESCCCCOc1ccc2c(c1)c(CC#N)c(C(C)C)n2-c1ccc(F)c(C)c1
InChIInChI=1S/C24H27FN2O/c1-5-6-13-28-19-8-10-23-21(15-19)20(11-12-26)24(16(2)3)27(23)18-7-9-22(25)17(4)14-18/h7-10,14-16H,5-6,11,13H2,1-4H3
InChIKeyGOHVMVXWZFJASQ-UHFFFAOYSA-N
MW378.49 g/mol
LogP6.45
Rot. Bonds7

About 2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile

2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile (PubChem CID 169303399) has the molecular formula C24H27FN2O and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile
PubChem CID169303399
Molecular FormulaC24H27FN2O
Molecular Weight378.49 g/mol
Exact Mass378.21
IUPAC Name2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile
SMILESCCCCOc1ccc2c(c1)c(CC#N)c(C(C)C)n2-c1ccc(F)c(C)c1
InChIInChI=1S/C24H27FN2O/c1-5-6-13-28-19-8-10-23-21(15-19)20(11-12-26)24(16(2)3)27(23)18-7-9-22(25)17(4)14-18/h7-10,14-16H,5-6,11,13H2,1-4H3
InChIKeyGOHVMVXWZFJASQ-UHFFFAOYSA-N
XLogP6.45
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile 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

3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid
CID 156877433
2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile
CID 82494814
3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-1H-pyrazole-5-carboxylic acid
CID 156877545
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid
CID 156877155
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile
CID 109415991
3,6-dimethyl-9-(4-pentoxyphenyl)carbazole
CID 59683855
3,6-dimethyl-9-(4-octoxyphenyl)carbazole
CID 21042265
1-(4-fluoro-3-methylphenyl)-3-[3-(hydroxymethyl)cyclobutyl]-2-propan-2-ylindol-5-ol
CID 156877324
2-fluoro-1-methyl-4-(4-methylpentoxy)benzene
CID 107171422
4-(2-ethylhexoxy)-2-fluoro-1-methylbenzene
CID 107171247
4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile
CID 107718107

Frequently Asked Questions

What is the IUPAC name of 2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile?
The IUPAC name of 2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile (CID 169303399) is 2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile?
The canonical SMILES for 2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile is CCCCOc1ccc2c(c1)c(CC#N)c(C(C)C)n2-c1ccc(F)c(C)c1.
What is the InChIKey of 2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile?
The InChIKey is GOHVMVXWZFJASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O/c1-5-6-13-28-19-8-10-23-21(15-19)20(11-12-26)24(16(2)3)27(23)18-7-9-22(25)17(4)14-18/h7-10,14-16H,5-6,11,13H2,1-4H3.
What are the key properties of 2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile?
2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile has a molecular weight of 378.49 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile is sourced from PubChem (CID 169303399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).