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

C21H23ClFN3 — CID 67141212

IUPAC2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESC=CCn1c(C)c(C)c2cc(F)nc(N3CCc4ccccc4C3)c21.Cl
InChIInChI=1S/C21H22FN3.ClH/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;1H
InChIKeyMCGUZKUXUMBOCF-UHFFFAOYSA-N
MW371.89 g/mol
LogP4.96
Rot. Bonds3

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

2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 67141212) has the molecular formula C21H23ClFN3 and a molecular weight of 371.89 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;hydrochloride.

Molecular Properties

Compound Name2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID67141212
Molecular FormulaC21H23ClFN3
Molecular Weight371.89 g/mol
Exact Mass371.16
IUPAC Name2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESC=CCn1c(C)c(C)c2cc(F)nc(N3CCc4ccccc4C3)c21.Cl
InChIInChI=1S/C21H22FN3.ClH/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;1H
InChIKeyMCGUZKUXUMBOCF-UHFFFAOYSA-N
XLogP4.96
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 54.96
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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Related Compounds

7-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-hydroxyethyl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carboxamide;hydrochloride
CID 67142351
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride
CID 67142102
7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile
CID 67141219
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanamine
CID 67141855
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride
CID 67141672
2-[1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67141702
2-(2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline
CID 67142082
7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide
CID 67142551
2-[1-(2-methoxyethyl)-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67142273
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 67141066
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-morpholin-4-ylmethanone;hydrochloride
CID 67141081
2-(5-chloro-1,2,3-trimethylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 87285407

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;hydrochloride?
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;hydrochloride (CID 67141212) is 2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride.
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;hydrochloride?
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;hydrochloride is C=CCn1c(C)c(C)c2cc(F)nc(N3CCc4ccccc4C3)c21.Cl.
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;hydrochloride?
The InChIKey is MCGUZKUXUMBOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3.ClH/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;1H.
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;hydrochloride?
2-(5-fluoro-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 371.89 g/mol, XLogP of 4.96, 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;hydrochloride is sourced from PubChem (CID 67141212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).