2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline

C21H22FN3 — CID 67141213

IUPAC2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline
SMILESC=CCn1c(C)c(C)c2cc(F)nc(N3CCc4ccccc4C3)c21
InChIInChI=1S/C21H22FN3/c1-4-10-25-15(3)14(2)18-12-19(22)23-21(20(18)25)24-11-9-16-7-5-6-8-17(16)13-24/h4-8,12H,1,9-11,13H2,2-3H3
InChIKeyTVDQEDYYPVLKJQ-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.54
Rot. Bonds3

About 2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline

2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 67141213) has the molecular formula C21H22FN3 and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID67141213
Molecular FormulaC21H22FN3
Molecular Weight335.43 g/mol
Exact Mass335.18
IUPAC Name2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline
SMILESC=CCn1c(C)c(C)c2cc(F)nc(N3CCc4ccccc4C3)c21
InChIInChI=1S/C21H22FN3/c1-4-10-25-15(3)14(2)18-12-19(22)23-21(20(18)25)24-11-9-16-7-5-6-8-17(16)13-24/h4-8,12H,1,9-11,13H2,2-3H3
InChIKeyTVDQEDYYPVLKJQ-UHFFFAOYSA-N
XLogP4.54
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline (CID 67141213) is 2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline is C=CCn1c(C)c(C)c2cc(F)nc(N3CCc4ccccc4C3)c21.
What is the InChIKey of 2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is TVDQEDYYPVLKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3/c1-4-10-25-15(3)14(2)18-12-19(22)23-21(20(18)25)24-11-9-16-7-5-6-8-17(16)13-24/h4-8,12H,1,9-11,13H2,2-3H3.
What are the key properties of 2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline?
2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 335.43 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 67141213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).