3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

C20H16FN3O — CID 118709554

IUPAC3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1F
InChIInChI=1S/C20H16FN3O/c1-25-19-6-5-13(9-18(19)21)17-11-24-20-16(17)8-14(10-23-20)12-3-2-4-15(22)7-12/h2-11H,22H2,1H3,(H,23,24)
InChIKeyOHIGVAWQEDVKEJ-UHFFFAOYSA-N
MW333.37 g/mol
LogP4.63
Rot. Bonds3

About 3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (PubChem CID 118709554) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
PubChem CID118709554
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1F
InChIInChI=1S/C20H16FN3O/c1-25-19-6-5-13(9-18(19)21)17-11-24-20-16(17)8-14(10-23-20)12-3-2-4-15(22)7-12/h2-11H,22H2,1H3,(H,23,24)
InChIKeyOHIGVAWQEDVKEJ-UHFFFAOYSA-N
XLogP4.63
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The IUPAC name of 3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (CID 118709554) is 3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.
What is the SMILES notation for 3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The canonical SMILES for 3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is COc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1F.
What is the InChIKey of 3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The InChIKey is OHIGVAWQEDVKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O/c1-25-19-6-5-13(9-18(19)21)17-11-24-20-16(17)8-14(10-23-20)12-3-2-4-15(22)7-12/h2-11H,22H2,1H3,(H,23,24).
What are the key properties of 3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline has a molecular weight of 333.37 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is sourced from PubChem (CID 118709554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).