1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea

C25H18ClN5O2 — CID 58588494

IUPAC1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(Oc2ncccc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C25H18ClN5O2/c26-16-3-5-17(6-4-16)30-25(32)31-18-7-9-19(10-8-18)33-24-22(2-1-13-29-24)20-11-14-27-23-21(20)12-15-28-23/h1-15H,(H,27,28)(H2,30,31,32)
InChIKeyIRNIYQMRTZKKDW-UHFFFAOYSA-N
MW455.91 g/mol
LogP6.71
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea

1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea (PubChem CID 58588494) has the molecular formula C25H18ClN5O2 and a molecular weight of 455.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea
PubChem CID58588494
Molecular FormulaC25H18ClN5O2
Molecular Weight455.91 g/mol
Exact Mass455.11
IUPAC Name1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(Oc2ncccc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C25H18ClN5O2/c26-16-3-5-17(6-4-16)30-25(32)31-18-7-9-19(10-8-18)33-24-22(2-1-13-29-24)20-11-14-27-23-21(20)12-15-28-23/h1-15H,(H,27,28)(H2,30,31,32)
InChIKeyIRNIYQMRTZKKDW-UHFFFAOYSA-N
XLogP6.71
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.91
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea (CID 58588494) is 1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc(Oc2ncccc2-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea?
The InChIKey is IRNIYQMRTZKKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O2/c26-16-3-5-17(6-4-16)30-25(32)31-18-7-9-19(10-8-18)33-24-22(2-1-13-29-24)20-11-14-27-23-21(20)12-15-28-23/h1-15H,(H,27,28)(H2,30,31,32).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea?
1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 455.91 g/mol, XLogP of 6.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58588494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).