[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C21H14ClFN2O2 — CID 58086109

IUPAC[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1ccc(OCc2ccc(Cl)cc2)c(F)c1)c1c[nH]c2ncccc12
InChIInChI=1S/C21H14ClFN2O2/c22-15-6-3-13(4-7-15)12-27-19-8-5-14(10-18(19)23)20(26)17-11-25-21-16(17)2-1-9-24-21/h1-11H,12H2,(H,24,25)
InChIKeyIUVYJLOJXWFMOA-UHFFFAOYSA-N
MW380.81 g/mol
LogP5.17
Rot. Bonds5

About [4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58086109) has the molecular formula C21H14ClFN2O2 and a molecular weight of 380.81 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58086109
Molecular FormulaC21H14ClFN2O2
Molecular Weight380.81 g/mol
Exact Mass380.07
IUPAC Name[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1ccc(OCc2ccc(Cl)cc2)c(F)c1)c1c[nH]c2ncccc12
InChIInChI=1S/C21H14ClFN2O2/c22-15-6-3-13(4-7-15)12-27-19-8-5-14(10-18(19)23)20(26)17-11-25-21-16(17)2-1-9-24-21/h1-11H,12H2,(H,24,25)
InChIKeyIUVYJLOJXWFMOA-UHFFFAOYSA-N
XLogP5.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.81
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58086109) is [4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1ccc(OCc2ccc(Cl)cc2)c(F)c1)c1c[nH]c2ncccc12.
What is the InChIKey of [4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is IUVYJLOJXWFMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O2/c22-15-6-3-13(4-7-15)12-27-19-8-5-14(10-18(19)23)20(26)17-11-25-21-16(17)2-1-9-24-21/h1-11H,12H2,(H,24,25).
What are the key properties of [4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 380.81 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58086109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).