4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one

C17H17FN2O — CID 163760126

IUPAC4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one
SMILESCC(=O)CCN1C=CC2=NC=C(c3ccc(F)cc3)CC21
InChIInChI=1S/C17H17FN2O/c1-12(21)6-8-20-9-7-16-17(20)10-14(11-19-16)13-2-4-15(18)5-3-13/h2-5,7,9,11,17H,6,8,10H2,1H3
InChIKeyLXMFTZUMMJZSCS-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.19
Rot. Bonds4

About 4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one

4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one (PubChem CID 163760126) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one
PubChem CID163760126
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one
SMILESCC(=O)CCN1C=CC2=NC=C(c3ccc(F)cc3)CC21
InChIInChI=1S/C17H17FN2O/c1-12(21)6-8-20-9-7-16-17(20)10-14(11-19-16)13-2-4-15(18)5-3-13/h2-5,7,9,11,17H,6,8,10H2,1H3
InChIKeyLXMFTZUMMJZSCS-UHFFFAOYSA-N
XLogP3.19
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one?
The IUPAC name of 4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one (CID 163760126) is 4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one.
What is the SMILES notation for 4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one?
The canonical SMILES for 4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one is CC(=O)CCN1C=CC2=NC=C(c3ccc(F)cc3)CC21.
What is the InChIKey of 4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one?
The InChIKey is LXMFTZUMMJZSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-12(21)6-8-20-9-7-16-17(20)10-14(11-19-16)13-2-4-15(18)5-3-13/h2-5,7,9,11,17H,6,8,10H2,1H3.
What are the key properties of 4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one?
4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one has a molecular weight of 284.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one is sourced from PubChem (CID 163760126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).