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

C23H17ClF2N2O3 — CID 58086893

IUPAC[3-[(4-chlorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(Cl)cc2)c1OCC(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C23H17ClF2N2O3/c24-15-8-6-14(7-9-15)12-30-19-5-1-3-17(22(19)31-13-20(25)26)21(29)18-11-28-23-16(18)4-2-10-27-23/h1-11,20H,12-13H2,(H,27,28)
InChIKeyMRZOCAOAMHULLE-UHFFFAOYSA-N
MW442.85 g/mol
LogP5.67
Rot. Bonds8

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

[3-[(4-chlorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58086893) has the molecular formula C23H17ClF2N2O3 and a molecular weight of 442.85 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58086893
Molecular FormulaC23H17ClF2N2O3
Molecular Weight442.85 g/mol
Exact Mass442.09
IUPAC Name[3-[(4-chlorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(Cl)cc2)c1OCC(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C23H17ClF2N2O3/c24-15-8-6-14(7-9-15)12-30-19-5-1-3-17(22(19)31-13-20(25)26)21(29)18-11-28-23-16(18)4-2-10-27-23/h1-11,20H,12-13H2,(H,27,28)
InChIKeyMRZOCAOAMHULLE-UHFFFAOYSA-N
XLogP5.67
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 ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58086108
(2-methyl-3-phenylmethoxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59803810
(2-chloro-3-fluorophenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 81453922
3-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 159958017
[2-(difluoromethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339376
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
(2-chlorophenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339358
(2-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506825
3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 103206511
[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]cyclopropyl]methoxy]phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 24957004
(3-fluoro-4-methoxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 62919036
(2-amino-6-ethoxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 81398066

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [3-[(4-chlorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58086893) is [3-[(4-chlorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [3-[(4-chlorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [3-[(4-chlorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1cccc(OCc2ccc(Cl)cc2)c1OCC(F)F)c1c[nH]c2ncccc12.
What is the InChIKey of [3-[(4-chlorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is MRZOCAOAMHULLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O3/c24-15-8-6-14(7-9-15)12-30-19-5-1-3-17(22(19)31-13-20(25)26)21(29)18-11-28-23-16(18)4-2-10-27-23/h1-11,20H,12-13H2,(H,27,28).
What are the key properties of [3-[(4-chlorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[3-[(4-chlorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 442.85 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methoxy]-2-(2,2-difluoroethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58086893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).