4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide

C29H23FN2O — CID 156879211

IUPAC4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide
SMILESN#CC(=O)c1ccc(-c2c(C3CCC3)n(-c3ccc(F)cc3)c3cccc(C4CC4)c23)cc1
InChIInChI=1S/C29H23FN2O/c30-22-13-15-23(16-14-22)32-25-6-2-5-24(18-7-8-18)28(25)27(29(32)21-3-1-4-21)20-11-9-19(10-12-20)26(33)17-31/h2,5-6,9-16,18,21H,1,3-4,7-8H2
InChIKeyXYOUNVXXQWMJTM-UHFFFAOYSA-N
MW434.51 g/mol
LogP7.29
Rot. Bonds5

About 4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide

4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide (PubChem CID 156879211) has the molecular formula C29H23FN2O and a molecular weight of 434.51 g/mol. Its IUPAC name is 4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide.

Molecular Properties

Compound Name4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide
PubChem CID156879211
Molecular FormulaC29H23FN2O
Molecular Weight434.51 g/mol
Exact Mass434.18
IUPAC Name4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide
SMILESN#CC(=O)c1ccc(-c2c(C3CCC3)n(-c3ccc(F)cc3)c3cccc(C4CC4)c23)cc1
InChIInChI=1S/C29H23FN2O/c30-22-13-15-23(16-14-22)32-25-6-2-5-24(18-7-8-18)28(25)27(29(32)21-3-1-4-21)20-11-9-19(10-12-20)26(33)17-31/h2,5-6,9-16,18,21H,1,3-4,7-8H2
InChIKeyXYOUNVXXQWMJTM-UHFFFAOYSA-N
XLogP7.29
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879403
4-[2-(1-ethylsulfonylpiperidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156878689
3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878299
4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878251
tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate
CID 168755216
ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid
CID 156878639
4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile
CID 166780137
1-(4-fluorophenyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(oxan-4-yl)indol-4-ol
CID 156878859
methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate
CID 156878985
CID 155734743
CID 155734743
2-cyclopropyl-1-(4-fluorophenyl)-5-hydroxyindole-3-carbonitrile
CID 156877232
4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 160972460

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide?
The IUPAC name of 4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide (CID 156879211) is 4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide.
What is the SMILES notation for 4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide?
The canonical SMILES for 4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide is N#CC(=O)c1ccc(-c2c(C3CCC3)n(-c3ccc(F)cc3)c3cccc(C4CC4)c23)cc1.
What is the InChIKey of 4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide?
The InChIKey is XYOUNVXXQWMJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O/c30-22-13-15-23(16-14-22)32-25-6-2-5-24(18-7-8-18)28(25)27(29(32)21-3-1-4-21)20-11-9-19(10-12-20)26(33)17-31/h2,5-6,9-16,18,21H,1,3-4,7-8H2.
What are the key properties of 4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide?
4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide has a molecular weight of 434.51 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide is sourced from PubChem (CID 156879211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).