3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile

C17H16FN3 — CID 80648861

IUPAC3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NCc1cccc2c1NCC2
InChIInChI=1S/C17H16FN3/c1-11-15(18)7-12(9-19)8-16(11)21-10-14-4-2-3-13-5-6-20-17(13)14/h2-4,7-8,20-21H,5-6,10H2,1H3
InChIKeyJLYSMWHBCCAFGJ-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.59
Rot. Bonds3

About 3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile

3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile (PubChem CID 80648861) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile
PubChem CID80648861
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NCc1cccc2c1NCC2
InChIInChI=1S/C17H16FN3/c1-11-15(18)7-12(9-19)8-16(11)21-10-14-4-2-3-13-5-6-20-17(13)14/h2-4,7-8,20-21H,5-6,10H2,1H3
InChIKeyJLYSMWHBCCAFGJ-UHFFFAOYSA-N
XLogP3.59
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-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

Related Compounds

3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 62391432
4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile
CID 107797533
2-fluoro-6-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)benzonitrile
CID 80649907
3-bromo-N-(2,3-dihydro-1H-indol-7-ylmethyl)-2-methylaniline
CID 107630131
3-fluoro-5-[(4-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 43728284
4-bromo-N-(2,3-dihydro-1H-indol-7-ylmethyl)-2-methylaniline
CID 80649143
3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
CID 43728296
3-(2,3-dihydro-1H-indol-7-ylmethylamino)-2,6-dimethylphenol
CID 80650501
3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile
CID 62332437
N-(2,3-dihydro-1H-indol-7-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114838905
2,3-difluoro-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline
CID 80649508
3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
CID 66413313

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile (CID 80648861) is 3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1NCc1cccc2c1NCC2.
What is the InChIKey of 3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile?
The InChIKey is JLYSMWHBCCAFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3/c1-11-15(18)7-12(9-19)8-16(11)21-10-14-4-2-3-13-5-6-20-17(13)14/h2-4,7-8,20-21H,5-6,10H2,1H3.
What are the key properties of 3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile?
3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile has a molecular weight of 281.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 80648861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).