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

C30H22N4O3 — CID 45272930

IUPAC1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea
SMILESO=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccoc4)cc23)c1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C30H22N4O3/c35-30(34-27-11-4-5-12-28(27)37-24-9-2-1-3-10-24)33-23-8-6-7-20(15-23)26-18-32-29-25(26)16-22(17-31-29)21-13-14-36-19-21/h1-19H,(H,31,32)(H2,33,34,35)
InChIKeyWPCAMMJNSYIKTA-UHFFFAOYSA-N
MW486.53 g/mol
LogP7.93
Rot. Bonds6

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

1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea (PubChem CID 45272930) has the molecular formula C30H22N4O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is 1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea
PubChem CID45272930
Molecular FormulaC30H22N4O3
Molecular Weight486.53 g/mol
Exact Mass486.17
IUPAC Name1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea
SMILESO=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccoc4)cc23)c1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C30H22N4O3/c35-30(34-27-11-4-5-12-28(27)37-24-9-2-1-3-10-24)33-23-8-6-7-20(15-23)26-18-32-29-25(26)16-22(17-31-29)21-13-14-36-19-21/h1-19H,(H,31,32)(H2,33,34,35)
InChIKeyWPCAMMJNSYIKTA-UHFFFAOYSA-N
XLogP7.93
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea?
The IUPAC name of 1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea (CID 45272930) is 1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea.
What is the SMILES notation for 1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea?
The canonical SMILES for 1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea is O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccoc4)cc23)c1)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of 1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea?
The InChIKey is WPCAMMJNSYIKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O3/c35-30(34-27-11-4-5-12-28(27)37-24-9-2-1-3-10-24)33-23-8-6-7-20(15-23)26-18-32-29-25(26)16-22(17-31-29)21-13-14-36-19-21/h1-19H,(H,31,32)(H2,33,34,35).
What are the key properties of 1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea?
1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea has a molecular weight of 486.53 g/mol, XLogP of 7.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea is sourced from PubChem (CID 45272930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).