4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline

C21H20FN3S — CID 67571607

IUPAC4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccnc3c2C(Sc2cccc(F)c2)CN3)cc1
InChIInChI=1S/C21H20FN3S/c1-25(2)16-8-6-14(7-9-16)18-10-11-23-21-20(18)19(13-24-21)26-17-5-3-4-15(22)12-17/h3-12,19H,13H2,1-2H3,(H,23,24)
InChIKeyKNRNECXHEVAOJY-UHFFFAOYSA-N
MW365.48 g/mol
LogP5.21
Rot. Bonds4

About 4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline

4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline (PubChem CID 67571607) has the molecular formula C21H20FN3S and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline
PubChem CID67571607
Molecular FormulaC21H20FN3S
Molecular Weight365.48 g/mol
Exact Mass365.14
IUPAC Name4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccnc3c2C(Sc2cccc(F)c2)CN3)cc1
InChIInChI=1S/C21H20FN3S/c1-25(2)16-8-6-14(7-9-16)18-10-11-23-21-20(18)19(13-24-21)26-17-5-3-4-15(22)12-17/h3-12,19H,13H2,1-2H3,(H,23,24)
InChIKeyKNRNECXHEVAOJY-UHFFFAOYSA-N
XLogP5.21
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline (CID 67571607) is 4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2ccnc3c2C(Sc2cccc(F)c2)CN3)cc1.
What is the InChIKey of 4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline?
The InChIKey is KNRNECXHEVAOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3S/c1-25(2)16-8-6-14(7-9-16)18-10-11-23-21-20(18)19(13-24-21)26-17-5-3-4-15(22)12-17/h3-12,19H,13H2,1-2H3,(H,23,24).
What are the key properties of 4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline?
4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline has a molecular weight of 365.48 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)sulfanyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 67571607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).