3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline

C16H15FN2O — CID 60980784

IUPAC3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline
SMILESCOc1ccc(NCc2c[nH]c3ccccc23)cc1F
InChIInChI=1S/C16H15FN2O/c1-20-16-7-6-12(8-14(16)17)18-9-11-10-19-15-5-3-2-4-13(11)15/h2-8,10,18-19H,9H2,1H3
InChIKeyQMGNYQCUKVHYEC-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.93
Rot. Bonds4

About 3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline

3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline (PubChem CID 60980784) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline.

Molecular Properties

Compound Name3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline
PubChem CID60980784
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline
SMILESCOc1ccc(NCc2c[nH]c3ccccc23)cc1F
InChIInChI=1S/C16H15FN2O/c1-20-16-7-6-12(8-14(16)17)18-9-11-10-19-15-5-3-2-4-13(11)15/h2-8,10,18-19H,9H2,1H3
InChIKeyQMGNYQCUKVHYEC-UHFFFAOYSA-N
XLogP3.93
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(1H-indol-3-ylmethyl)-3-methoxyaniline
CID 114838759
2-fluoro-5-(1H-indol-3-ylmethylamino)benzonitrile
CID 62326498
N-[(2-aminophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 66385653
2-[(3-fluoro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61263249
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(1H-indol-3-ylmethyl)aniline
CID 71764616
N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline
CID 43380507
2-(3-fluoro-4-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 17433243
4-bromo-N-(1H-indol-3-ylmethyl)aniline
CID 672214
N-(1H-indol-3-ylmethyl)-1-benzothiophen-5-amine
CID 60981068
N-(1H-indol-3-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 60663811
(1R)-N-(1H-indol-3-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 81389478
3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663743

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline?
The IUPAC name of 3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline (CID 60980784) is 3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline.
What is the SMILES notation for 3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline?
The canonical SMILES for 3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline is COc1ccc(NCc2c[nH]c3ccccc23)cc1F.
What is the InChIKey of 3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline?
The InChIKey is QMGNYQCUKVHYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-20-16-7-6-12(8-14(16)17)18-9-11-10-19-15-5-3-2-4-13(11)15/h2-8,10,18-19H,9H2,1H3.
What are the key properties of 3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline?
3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline has a molecular weight of 270.31 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline is sourced from PubChem (CID 60980784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).