[3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C21H13Cl2FN2O3 — CID 71084869

IUPAC[3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1c(F)ccc(OCc2ccc(Cl)cc2)c1O)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C21H13Cl2FN2O3/c22-12-3-1-11(2-4-12)10-29-17-6-5-16(24)18(20(17)28)19(27)15-9-26-21-14(15)7-13(23)8-25-21/h1-9,28H,10H2,(H,25,26)
InChIKeyFWMGGRIHKAVRMT-UHFFFAOYSA-N
MW431.25 g/mol
LogP5.52
Rot. Bonds5

About [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 71084869) has the molecular formula C21H13Cl2FN2O3 and a molecular weight of 431.25 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID71084869
Molecular FormulaC21H13Cl2FN2O3
Molecular Weight431.25 g/mol
Exact Mass430.03
IUPAC Name[3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1c(F)ccc(OCc2ccc(Cl)cc2)c1O)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C21H13Cl2FN2O3/c22-12-3-1-11(2-4-12)10-29-17-6-5-16(24)18(20(17)28)19(27)15-9-26-21-14(15)7-13(23)8-25-21/h1-9,28H,10H2,(H,25,26)
InChIKeyFWMGGRIHKAVRMT-UHFFFAOYSA-N
XLogP5.52
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.25
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 71084869) is [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1c(F)ccc(OCc2ccc(Cl)cc2)c1O)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is FWMGGRIHKAVRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN2O3/c22-12-3-1-11(2-4-12)10-29-17-6-5-16(24)18(20(17)28)19(27)15-9-26-21-14(15)7-13(23)8-25-21/h1-9,28H,10H2,(H,25,26).
What are the key properties of [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 431.25 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-hydroxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 71084869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).