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

C22H15Cl2FN2O3 — CID 58086460

IUPAC[3-[(4-chlorophenyl)methoxy]-6-fluoro-2-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOc1c(OCc2ccc(Cl)cc2)ccc(F)c1C(=O)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C22H15Cl2FN2O3/c1-29-21-18(30-11-12-2-4-13(23)5-3-12)7-6-17(25)19(21)20(28)16-10-27-22-15(16)8-14(24)9-26-22/h2-10H,11H2,1H3,(H,26,27)
InChIKeyDVQPOPPSSNVZKT-UHFFFAOYSA-N
MW445.28 g/mol
LogP5.83
Rot. Bonds6

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

[3-[(4-chlorophenyl)methoxy]-6-fluoro-2-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58086460) has the molecular formula C22H15Cl2FN2O3 and a molecular weight of 445.28 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methoxy]-6-fluoro-2-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58086460
Molecular FormulaC22H15Cl2FN2O3
Molecular Weight445.28 g/mol
Exact Mass444.04
IUPAC Name[3-[(4-chlorophenyl)methoxy]-6-fluoro-2-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOc1c(OCc2ccc(Cl)cc2)ccc(F)c1C(=O)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C22H15Cl2FN2O3/c1-29-21-18(30-11-12-2-4-13(23)5-3-12)7-6-17(25)19(21)20(28)16-10-27-22-15(16)8-14(24)9-26-22/h2-10H,11H2,1H3,(H,26,27)
InChIKeyDVQPOPPSSNVZKT-UHFFFAOYSA-N
XLogP5.83
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.28
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58086460) is [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is COc1c(OCc2ccc(Cl)cc2)ccc(F)c1C(=O)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is DVQPOPPSSNVZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2FN2O3/c1-29-21-18(30-11-12-2-4-13(23)5-3-12)7-6-17(25)19(21)20(28)16-10-27-22-15(16)8-14(24)9-26-22/h2-10H,11H2,1H3,(H,26,27).
What are the key properties of [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[3-[(4-chlorophenyl)methoxy]-6-fluoro-2-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 445.28 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methoxy]-6-fluoro-2-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58086460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).