2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline

C21H23FN2O — CID 44586246

IUPAC2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline
SMILES[11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(F)cc13)C2
InChIInChI=1S/C21H23FN2O/c1-25-21-6-2-4-16-14-24(11-9-18(16)21)10-3-5-15-13-23-20-8-7-17(22)12-19(15)20/h2,4,6-8,12-13,23H,3,5,9-11,14H2,1H3/i1-1
InChIKeyHKMJCOCCPVLYPB-BJUDXGSMSA-N
MW337.43 g/mol
LogP4.31
Rot. Bonds5

About 2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline

2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 44586246) has the molecular formula C21H23FN2O and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline
PubChem CID44586246
Molecular FormulaC21H23FN2O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline
SMILES[11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(F)cc13)C2
InChIInChI=1S/C21H23FN2O/c1-25-21-6-2-4-16-14-24(11-9-18(16)21)10-3-5-15-13-23-20-8-7-17(22)12-19(15)20/h2,4,6-8,12-13,23H,3,5,9-11,14H2,1H3/i1-1
InChIKeyHKMJCOCCPVLYPB-BJUDXGSMSA-N
XLogP4.31
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline (CID 44586246) is 2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline is [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(F)cc13)C2.
What is the InChIKey of 2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is HKMJCOCCPVLYPB-BJUDXGSMSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-25-21-6-2-4-16-14-24(11-9-18(16)21)10-3-5-15-13-23-20-8-7-17(22)12-19(15)20/h2,4,6-8,12-13,23H,3,5,9-11,14H2,1H3/i1-1.
What are the key properties of 2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline?
2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 337.43 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-(111C)methoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 44586246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).