3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile

C12H12FN3 — CID 146550966

IUPAC3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile
SMILESN#CCCNCc1cc(F)cc2cc[nH]c12
InChIInChI=1S/C12H12FN3/c13-11-6-9-2-5-16-12(9)10(7-11)8-15-4-1-3-14/h2,5-7,15-16H,1,4,8H2
InChIKeyUQSAFPJCKNARFK-UHFFFAOYSA-N
MW217.25 g/mol
LogP2.31
Rot. Bonds4

About 3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile

3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile (PubChem CID 146550966) has the molecular formula C12H12FN3 and a molecular weight of 217.25 g/mol. Its IUPAC name is 3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile
PubChem CID146550966
Molecular FormulaC12H12FN3
Molecular Weight217.25 g/mol
Exact Mass217.10
IUPAC Name3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile
SMILESN#CCCNCc1cc(F)cc2cc[nH]c12
InChIInChI=1S/C12H12FN3/c13-11-6-9-2-5-16-12(9)10(7-11)8-15-4-1-3-14/h2,5-7,15-16H,1,4,8H2
InChIKeyUQSAFPJCKNARFK-UHFFFAOYSA-N
XLogP2.31
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-7-(fluoromethyl)-1H-indole
CID 118086173
3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile
CID 107168016
4-[(2,5-difluorophenyl)methylamino]butanenitrile
CID 63795516
3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile
CID 141207179
3-(naphthalen-1-ylmethylamino)propanenitrile
CID 28728133
3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile
CID 114487253
N-(1H-indol-7-ylmethyl)hex-5-yn-1-amine
CID 103757748
3-(2-cyanoethylamino)propanenitrile
CID 160846337
3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile
CID 81436799
3-(1H-indol-7-yl)propanenitrile;propanenitrile
CID 157211357
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
6,7-difluoro-1H-indole-5-carbonitrile
CID 118989891

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile?
The IUPAC name of 3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile (CID 146550966) is 3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile?
The canonical SMILES for 3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile is N#CCCNCc1cc(F)cc2cc[nH]c12.
What is the InChIKey of 3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile?
The InChIKey is UQSAFPJCKNARFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3/c13-11-6-9-2-5-16-12(9)10(7-11)8-15-4-1-3-14/h2,5-7,15-16H,1,4,8H2.
What are the key properties of 3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile?
3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile has a molecular weight of 217.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1H-indol-7-yl)methylamino]propanenitrile is sourced from PubChem (CID 146550966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).