phenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate

C20H13ClFN3O3 — CID 166090543

IUPACphenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]cc(Cl)c23)cc1F)Oc1ccccc1
InChIInChI=1S/C20H13ClFN3O3/c21-14-11-24-19-18(14)17(8-9-23-19)27-13-6-7-16(15(22)10-13)25-20(26)28-12-4-2-1-3-5-12/h1-11H,(H,23,24)(H,25,26)
InChIKeyZBCMVUSQPFDRCW-UHFFFAOYSA-N
MW397.79 g/mol
LogP5.76
Rot. Bonds4

About phenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate

phenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate (PubChem CID 166090543) has the molecular formula C20H13ClFN3O3 and a molecular weight of 397.79 g/mol. Its IUPAC name is phenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate
PubChem CID166090543
Molecular FormulaC20H13ClFN3O3
Molecular Weight397.79 g/mol
Exact Mass397.06
IUPAC Namephenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]cc(Cl)c23)cc1F)Oc1ccccc1
InChIInChI=1S/C20H13ClFN3O3/c21-14-11-24-19-18(14)17(8-9-23-19)27-13-6-7-16(15(22)10-13)25-20(26)28-12-4-2-1-3-5-12/h1-11H,(H,23,24)(H,25,26)
InChIKeyZBCMVUSQPFDRCW-UHFFFAOYSA-N
XLogP5.76
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.79
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate?
The IUPAC name of phenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate (CID 166090543) is phenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate?
The canonical SMILES for phenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate is O=C(Nc1ccc(Oc2ccnc3[nH]cc(Cl)c23)cc1F)Oc1ccccc1.
What is the InChIKey of phenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate?
The InChIKey is ZBCMVUSQPFDRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O3/c21-14-11-24-19-18(14)17(8-9-23-19)27-13-6-7-16(15(22)10-13)25-20(26)28-12-4-2-1-3-5-12/h1-11H,(H,23,24)(H,25,26).
What are the key properties of phenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate?
phenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate has a molecular weight of 397.79 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-2-fluorophenyl]carbamate is sourced from PubChem (CID 166090543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).