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

C41H26Cl2F2N4O3 — CID 172832813

IUPACbis[2-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c(-c2ccc(OCc3ccc(Cl)cc3)c(F)c2)[nH]c2ncccc12)c1c(-c2ccc(OCc3ccc(Cl)cc3)c(F)c2)[nH]c2ncccc12
InChIInChI=1S/C41H26Cl2F2N4O3/c42-27-11-5-23(6-12-27)21-51-33-15-9-25(19-31(33)44)37-35(29-3-1-17-46-40(29)48-37)39(50)36-30-4-2-18-47-41(30)49-38(36)26-10-16-34(32(45)20-26)52-22-24-7-13-28(43)14-8-24/h1-20H,21-22H2,(H,46,48)(H,47,49)
InChIKeyVSXYWRPDMXDAGC-UHFFFAOYSA-N
MW731.59 g/mol
LogP10.75
Rot. Bonds10

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

bis[2-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 172832813) has the molecular formula C41H26Cl2F2N4O3 and a molecular weight of 731.59 g/mol. Its IUPAC name is bis[2-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Namebis[2-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID172832813
Molecular FormulaC41H26Cl2F2N4O3
Molecular Weight731.59 g/mol
Exact Mass730.14
IUPAC Namebis[2-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c(-c2ccc(OCc3ccc(Cl)cc3)c(F)c2)[nH]c2ncccc12)c1c(-c2ccc(OCc3ccc(Cl)cc3)c(F)c2)[nH]c2ncccc12
InChIInChI=1S/C41H26Cl2F2N4O3/c42-27-11-5-23(6-12-27)21-51-33-15-9-25(19-31(33)44)37-35(29-3-1-17-46-40(29)48-37)39(50)36-30-4-2-18-47-41(30)49-38(36)26-10-16-34(32(45)20-26)52-22-24-7-13-28(43)14-8-24/h1-20H,21-22H2,(H,46,48)(H,47,49)
InChIKeyVSXYWRPDMXDAGC-UHFFFAOYSA-N
XLogP10.75
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.59
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis[2-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of bis[2-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 172832813) is bis[2-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for bis[2-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for bis[2-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1c(-c2ccc(OCc3ccc(Cl)cc3)c(F)c2)[nH]c2ncccc12)c1c(-c2ccc(OCc3ccc(Cl)cc3)c(F)c2)[nH]c2ncccc12.
What is the InChIKey of bis[2-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is VSXYWRPDMXDAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26Cl2F2N4O3/c42-27-11-5-23(6-12-27)21-51-33-15-9-25(19-31(33)44)37-35(29-3-1-17-46-40(29)48-37)39(50)36-30-4-2-18-47-41(30)49-38(36)26-10-16-34(32(45)20-26)52-22-24-7-13-28(43)14-8-24/h1-20H,21-22H2,(H,46,48)(H,47,49).
What are the key properties of bis[2-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
bis[2-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 731.59 g/mol, XLogP of 10.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 172832813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).