3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile

C17H14FN3 — CID 62332437

IUPAC3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NCc1c[nH]c2ccccc12
InChIInChI=1S/C17H14FN3/c1-11-15(18)6-12(8-19)7-17(11)21-10-13-9-20-16-5-3-2-4-14(13)16/h2-7,9,20-21H,10H2,1H3
InChIKeyLQBRXSXVBQCIEJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP4.10
Rot. Bonds3

About 3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile

3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile (PubChem CID 62332437) has the molecular formula C17H14FN3 and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile
PubChem CID62332437
Molecular FormulaC17H14FN3
Molecular Weight279.32 g/mol
Exact Mass279.12
IUPAC Name3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NCc1c[nH]c2ccccc12
InChIInChI=1S/C17H14FN3/c1-11-15(18)6-12(8-19)7-17(11)21-10-13-9-20-16-5-3-2-4-14(13)16/h2-7,9,20-21H,10H2,1H3
InChIKeyLQBRXSXVBQCIEJ-UHFFFAOYSA-N
XLogP4.10
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile?
The IUPAC name of 3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile (CID 62332437) is 3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile.
What is the SMILES notation for 3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile?
The canonical SMILES for 3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1NCc1c[nH]c2ccccc12.
What is the InChIKey of 3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile?
The InChIKey is LQBRXSXVBQCIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3/c1-11-15(18)6-12(8-19)7-17(11)21-10-13-9-20-16-5-3-2-4-14(13)16/h2-7,9,20-21H,10H2,1H3.
What are the key properties of 3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile?
3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile has a molecular weight of 279.32 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile is sourced from PubChem (CID 62332437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).