3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

C20H16FN3 — CID 58086089

IUPAC3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESNc1cccc(-c2cnc3[nH]cc(Cc4ccccc4F)c3c2)c1
InChIInChI=1S/C20H16FN3/c21-19-7-2-1-4-14(19)8-16-12-24-20-18(16)10-15(11-23-20)13-5-3-6-17(22)9-13/h1-7,9-12H,8,22H2,(H,23,24)
InChIKeyXVABGZDWYUMHDI-UHFFFAOYSA-N
MW317.37 g/mol
LogP4.54
Rot. Bonds3

About 3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (PubChem CID 58086089) has the molecular formula C20H16FN3 and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.

Molecular Properties

Compound Name3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
PubChem CID58086089
Molecular FormulaC20H16FN3
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC Name3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILESNc1cccc(-c2cnc3[nH]cc(Cc4ccccc4F)c3c2)c1
InChIInChI=1S/C20H16FN3/c21-19-7-2-1-4-14(19)8-16-12-24-20-18(16)10-15(11-23-20)13-5-3-6-17(22)9-13/h1-7,9-12H,8,22H2,(H,23,24)
InChIKeyXVABGZDWYUMHDI-UHFFFAOYSA-N
XLogP4.54
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The IUPAC name of 3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (CID 58086089) is 3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.
What is the SMILES notation for 3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The canonical SMILES for 3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is Nc1cccc(-c2cnc3[nH]cc(Cc4ccccc4F)c3c2)c1.
What is the InChIKey of 3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
The InChIKey is XVABGZDWYUMHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3/c21-19-7-2-1-4-14(19)8-16-12-24-20-18(16)10-15(11-23-20)13-5-3-6-17(22)9-13/h1-7,9-12H,8,22H2,(H,23,24).
What are the key properties of 3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?
3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline has a molecular weight of 317.37 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is sourced from PubChem (CID 58086089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).