2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile

C12H9FN2O — CID 117098761

IUPAC2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile
SMILESCC(=O)c1cn(CC#N)c2c(F)cccc12
InChIInChI=1S/C12H9FN2O/c1-8(16)10-7-15(6-5-14)12-9(10)3-2-4-11(12)13/h2-4,7H,6H2,1H3
InChIKeyJAYICYCTHGDLSV-UHFFFAOYSA-N
MW216.21 g/mol
LogP2.51
Rot. Bonds2

About 2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile

2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile (PubChem CID 117098761) has the molecular formula C12H9FN2O and a molecular weight of 216.21 g/mol. Its IUPAC name is 2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile
PubChem CID117098761
Molecular FormulaC12H9FN2O
Molecular Weight216.21 g/mol
Exact Mass216.07
IUPAC Name2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile
SMILESCC(=O)c1cn(CC#N)c2c(F)cccc12
InChIInChI=1S/C12H9FN2O/c1-8(16)10-7-15(6-5-14)12-9(10)3-2-4-11(12)13/h2-4,7H,6H2,1H3
InChIKeyJAYICYCTHGDLSV-UHFFFAOYSA-N
XLogP2.51
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,3-dihydroxypropyl)-7-fluoroindol-3-yl]ethanone
CID 117098768
1-[7-fluoro-1-[(2-fluorophenyl)methyl]indol-3-yl]ethanone
CID 117098756
4-(3-acetyl-7-fluoroindol-1-yl)butanamide
CID 117098786
1-[1-[3-(dimethylamino)propyl]-7-fluoroindol-3-yl]ethanone
CID 117098778
2-(3-acetyl-7-fluoroindol-1-yl)-1-pyrrolidin-1-ylethanone
CID 117098748
3-(3-acetyl-7-fluoroindol-1-yl)-N-propan-2-ylpropanamide
CID 117098791
2-(8-fluoro-4-oxoquinolin-1-yl)acetonitrile
CID 43839869
2-(3-acetyl-7-ethylindol-1-yl)acetic acid
CID 6489109
1-(cyclohexylmethyl)-7-fluoroindole-3-carboxamide
CID 68696518
1-[1-[2-(dimethylamino)ethyl]-7-methoxyindol-3-yl]ethanone
CID 117098685
1-(1-butyl-7-chloroindol-3-yl)ethanone
CID 117098510
2-(1-ethyl-7-fluoroindol-3-yl)-2-methylpropanoic acid
CID 117197726

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile?
The IUPAC name of 2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile (CID 117098761) is 2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile?
The canonical SMILES for 2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile is CC(=O)c1cn(CC#N)c2c(F)cccc12.
What is the InChIKey of 2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile?
The InChIKey is JAYICYCTHGDLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O/c1-8(16)10-7-15(6-5-14)12-9(10)3-2-4-11(12)13/h2-4,7H,6H2,1H3.
What are the key properties of 2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile?
2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile has a molecular weight of 216.21 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-7-fluoroindol-1-yl)acetonitrile is sourced from PubChem (CID 117098761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).