[1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine

C21H25FN2 — CID 168956776

IUPAC[1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine
SMILESCc1ccccc1-c1cc2c(cc1F)c(CN)cn2CC(C)(C)C
InChIInChI=1S/C21H25FN2/c1-14-7-5-6-8-16(14)18-10-20-17(9-19(18)22)15(11-23)12-24(20)13-21(2,3)4/h5-10,12H,11,13,23H2,1-4H3
InChIKeyQTNCZWLZPZBPGY-UHFFFAOYSA-N
MW324.44 g/mol
LogP5.26
Rot. Bonds3

About [1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine

[1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine (PubChem CID 168956776) has the molecular formula C21H25FN2 and a molecular weight of 324.44 g/mol. Its IUPAC name is [1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine.

Molecular Properties

Compound Name[1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine
PubChem CID168956776
Molecular FormulaC21H25FN2
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC Name[1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine
SMILESCc1ccccc1-c1cc2c(cc1F)c(CN)cn2CC(C)(C)C
InChIInChI=1S/C21H25FN2/c1-14-7-5-6-8-16(14)18-10-20-17(9-19(18)22)15(11-23)12-24(20)13-21(2,3)4/h5-10,12H,11,13,23H2,1-4H3
InChIKeyQTNCZWLZPZBPGY-UHFFFAOYSA-N
XLogP5.26
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.44
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine?
The IUPAC name of [1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine (CID 168956776) is [1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine.
What is the SMILES notation for [1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine?
The canonical SMILES for [1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine is Cc1ccccc1-c1cc2c(cc1F)c(CN)cn2CC(C)(C)C.
What is the InChIKey of [1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine?
The InChIKey is QTNCZWLZPZBPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2/c1-14-7-5-6-8-16(14)18-10-20-17(9-19(18)22)15(11-23)12-24(20)13-21(2,3)4/h5-10,12H,11,13,23H2,1-4H3.
What are the key properties of [1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine?
[1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine has a molecular weight of 324.44 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropyl)-5-fluoro-6-(2-methylphenyl)indol-3-yl]methanamine is sourced from PubChem (CID 168956776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).