2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine

C22H29FN2O — CID 71221053

IUPAC2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine
SMILESCCCOc1cccc(CN(C)CCC2=CN(C)C3=CC(F)=CCC23)c1
InChIInChI=1S/C22H29FN2O/c1-4-12-26-20-7-5-6-17(13-20)15-24(2)11-10-18-16-25(3)22-14-19(23)8-9-21(18)22/h5-8,13-14,16,21H,4,9-12,15H2,1-3H3
InChIKeyHJJOCFXLHSIIKX-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.88
Rot. Bonds8

About 2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine

2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine (PubChem CID 71221053) has the molecular formula C22H29FN2O and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine
PubChem CID71221053
Molecular FormulaC22H29FN2O
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC Name2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine
SMILESCCCOc1cccc(CN(C)CCC2=CN(C)C3=CC(F)=CCC23)c1
InChIInChI=1S/C22H29FN2O/c1-4-12-26-20-7-5-6-17(13-20)15-24(2)11-10-18-16-25(3)22-14-19(23)8-9-21(18)22/h5-8,13-14,16,21H,4,9-12,15H2,1-3H3
InChIKeyHJJOCFXLHSIIKX-UHFFFAOYSA-N
XLogP4.88
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine (CID 71221053) is 2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine is CCCOc1cccc(CN(C)CCC2=CN(C)C3=CC(F)=CCC23)c1.
What is the InChIKey of 2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine?
The InChIKey is HJJOCFXLHSIIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O/c1-4-12-26-20-7-5-6-17(13-20)15-24(2)11-10-18-16-25(3)22-14-19(23)8-9-21(18)22/h5-8,13-14,16,21H,4,9-12,15H2,1-3H3.
What are the key properties of 2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine?
2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine has a molecular weight of 356.49 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1-methyl-3a,4-dihydroindol-3-yl)-N-methyl-N-[(3-propoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 71221053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).