1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile

C17H13FN2O — CID 107917049

IUPAC1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile
SMILESCOc1cccc(Cn2ccc3ccc(C#N)cc32)c1F
InChIInChI=1S/C17H13FN2O/c1-21-16-4-2-3-14(17(16)18)11-20-8-7-13-6-5-12(10-19)9-15(13)20/h2-9H,11H2,1H3
InChIKeySDOJQIDXLZEDDM-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.71
Rot. Bonds3

About 1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile

1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile (PubChem CID 107917049) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile
PubChem CID107917049
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile
SMILESCOc1cccc(Cn2ccc3ccc(C#N)cc32)c1F
InChIInChI=1S/C17H13FN2O/c1-21-16-4-2-3-14(17(16)18)11-20-8-7-13-6-5-12(10-19)9-15(13)20/h2-9H,11H2,1H3
InChIKeySDOJQIDXLZEDDM-UHFFFAOYSA-N
XLogP3.71
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-1-[(2-fluoro-3-methoxyphenyl)methyl]indole
CID 104794968
1-[(2-amino-5-fluorophenyl)methyl]indole-6-carbonitrile
CID 107916532
1-[(2-methoxy-3-pyridinyl)methyl]indole-6-carbonitrile
CID 107917126
1-[(2-chloro-4-fluorophenyl)methyl]indole-6-carbonitrile
CID 91690038
1-[(3-fluorophenyl)methyl]indole-6-carbonitrile
CID 91690035
[1-[(2-fluoro-3-methoxyphenyl)methyl]indol-4-yl]methanamine
CID 104792943
2-[(6-cyanoindol-1-yl)methyl]benzamide
CID 107917663
1-(2-propan-2-yloxyethyl)indole-6-carbonitrile
CID 107917142
1-[(1-methylpyrazol-3-yl)methyl]indole-6-carbonitrile
CID 107917098
ethanol;1-ethylindole-6-carbonitrile
CID 143239367
4-[(2-fluoro-3-methoxyphenyl)methoxy]benzonitrile
CID 104792136
3-[(2-fluoro-3-methoxyphenyl)methoxy]benzonitrile
CID 104792137

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile?
The IUPAC name of 1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile (CID 107917049) is 1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile.
What is the SMILES notation for 1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile?
The canonical SMILES for 1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile is COc1cccc(Cn2ccc3ccc(C#N)cc32)c1F.
What is the InChIKey of 1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile?
The InChIKey is SDOJQIDXLZEDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O/c1-21-16-4-2-3-14(17(16)18)11-20-8-7-13-6-5-12(10-19)9-15(13)20/h2-9H,11H2,1H3.
What are the key properties of 1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile?
1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile has a molecular weight of 280.30 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile is sourced from PubChem (CID 107917049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).