1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea

C26H20N4O — CID 45271185

IUPAC1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1
InChIInChI=1S/C26H20N4O/c31-26(29-21-11-5-2-6-12-21)30-22-13-7-10-19(14-22)24-17-28-25-23(24)15-20(16-27-25)18-8-3-1-4-9-18/h1-17H,(H,27,28)(H2,29,30,31)
InChIKeyHYHNNPKOTNCPJU-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.54
Rot. Bonds4

About 1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea

1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea (PubChem CID 45271185) has the molecular formula C26H20N4O and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
PubChem CID45271185
Molecular FormulaC26H20N4O
Molecular Weight404.47 g/mol
Exact Mass404.16
IUPAC Name1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1
InChIInChI=1S/C26H20N4O/c31-26(29-21-11-5-2-6-12-21)30-22-13-7-10-19(14-22)24-17-28-25-23(24)15-20(16-27-25)18-8-3-1-4-9-18/h1-17H,(H,27,28)(H2,29,30,31)
InChIKeyHYHNNPKOTNCPJU-UHFFFAOYSA-N
XLogP6.54
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea?
The IUPAC name of 1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea (CID 45271185) is 1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea.
What is the SMILES notation for 1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea?
The canonical SMILES for 1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea is O=C(Nc1ccccc1)Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1.
What is the InChIKey of 1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea?
The InChIKey is HYHNNPKOTNCPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O/c31-26(29-21-11-5-2-6-12-21)30-22-13-7-10-19(14-22)24-17-28-25-23(24)15-20(16-27-25)18-8-3-1-4-9-18/h1-17H,(H,27,28)(H2,29,30,31).
What are the key properties of 1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea?
1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea has a molecular weight of 404.47 g/mol, XLogP of 6.54, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea is sourced from PubChem (CID 45271185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).