3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile

C16H10ClFN2 — CID 102670377

IUPAC3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3cc(F)ccc32)c(Cl)c1
InChIInChI=1S/C16H10ClFN2/c17-15-7-11(9-19)1-2-13(15)10-20-6-5-12-8-14(18)3-4-16(12)20/h1-8H,10H2
InChIKeyKQAOJWNHKRXCQY-UHFFFAOYSA-N
MW284.72 g/mol
LogP4.35
Rot. Bonds2

About 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile

3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile (PubChem CID 102670377) has the molecular formula C16H10ClFN2 and a molecular weight of 284.72 g/mol. Its IUPAC name is 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile
PubChem CID102670377
Molecular FormulaC16H10ClFN2
Molecular Weight284.72 g/mol
Exact Mass284.05
IUPAC Name3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3cc(F)ccc32)c(Cl)c1
InChIInChI=1S/C16H10ClFN2/c17-15-7-11(9-19)1-2-13(15)10-20-6-5-12-8-14(18)3-4-16(12)20/h1-8H,10H2
InChIKeyKQAOJWNHKRXCQY-UHFFFAOYSA-N
XLogP4.35
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile 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

1-[(2-chloro-4-fluorophenyl)methyl]indole-6-carbonitrile
CID 91690038
4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile
CID 102915523
1-[(5-chloro-2-fluorophenyl)methyl]indole-5-carbonitrile
CID 107920285
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid
CID 102670073
4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile
CID 116619751
3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile
CID 102911207
3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile
CID 102670424
1-[(2,6-dichlorophenyl)methyl]indole-5-carbonitrile
CID 91690059
1-[(2-bromo-4-fluorophenyl)methyl]-5-fluoroindole
CID 63851490
1-[(2-amino-5-fluorophenyl)methyl]indole-6-carbonitrile
CID 107916532
1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918981
1-[(3-amino-5-fluorophenyl)methyl]indole-5-carbonitrile
CID 107919689

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile (CID 102670377) is 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2ccc3cc(F)ccc32)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile?
The InChIKey is KQAOJWNHKRXCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2/c17-15-7-11(9-19)1-2-13(15)10-20-6-5-12-8-14(18)3-4-16(12)20/h1-8H,10H2.
What are the key properties of 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile?
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile has a molecular weight of 284.72 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102670377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).