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

C23H17ClF2N2O3 — CID 58086452

IUPAC[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCCF)c1c[nH]c2ncccc12
InChIInChI=1S/C23H17ClF2N2O3/c24-15-7-6-14(19(26)11-15)13-31-20-5-1-3-17(22(20)30-10-8-25)21(29)18-12-28-23-16(18)4-2-9-27-23/h1-7,9,11-12H,8,10,13H2,(H,27,28)
InChIKeyZXSSVIKGRFYPLP-UHFFFAOYSA-N
MW442.85 g/mol
LogP5.51
Rot. Bonds8

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

[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58086452) has the molecular formula C23H17ClF2N2O3 and a molecular weight of 442.85 g/mol. Its IUPAC name is [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58086452
Molecular FormulaC23H17ClF2N2O3
Molecular Weight442.85 g/mol
Exact Mass442.09
IUPAC Name[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCCF)c1c[nH]c2ncccc12
InChIInChI=1S/C23H17ClF2N2O3/c24-15-7-6-14(19(26)11-15)13-31-20-5-1-3-17(22(20)30-10-8-25)21(29)18-12-28-23-16(18)4-2-9-27-23/h1-7,9,11-12H,8,10,13H2,(H,27,28)
InChIKeyZXSSVIKGRFYPLP-UHFFFAOYSA-N
XLogP5.51
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.85
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58086452) is [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1cccc(OCc2ccc(Cl)cc2F)c1OCCF)c1c[nH]c2ncccc12.
What is the InChIKey of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is ZXSSVIKGRFYPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O3/c24-15-7-6-14(19(26)11-15)13-31-20-5-1-3-17(22(20)30-10-8-25)21(29)18-12-28-23-16(18)4-2-9-27-23/h1-7,9,11-12H,8,10,13H2,(H,27,28).
What are the key properties of [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 442.85 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-2-fluorophenyl)methoxy]-2-(2-fluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58086452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).