1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea

C26H21N5O2 — CID 23646873

IUPAC1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea
SMILESO=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccccn1
InChIInChI=1S/C26H21N5O2/c32-25-20(7-4-8-21(25)23-14-19-16-27-12-10-22(19)30-23)18-6-3-5-17(13-18)15-29-26(33)31-24-9-1-2-11-28-24/h1-14,16,30,32H,15H2,(H2,28,29,31,33)
InChIKeyAAZYQEHYBPUQCH-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.32
Rot. Bonds5

About 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea

1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea (PubChem CID 23646873) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea
PubChem CID23646873
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea
SMILESO=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccccn1
InChIInChI=1S/C26H21N5O2/c32-25-20(7-4-8-21(25)23-14-19-16-27-12-10-22(19)30-23)18-6-3-5-17(13-18)15-29-26(33)31-24-9-1-2-11-28-24/h1-14,16,30,32H,15H2,(H2,28,29,31,33)
InChIKeyAAZYQEHYBPUQCH-UHFFFAOYSA-N
XLogP5.32
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea?
The IUPAC name of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea (CID 23646873) is 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea?
The canonical SMILES for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea is O=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)Nc1ccccn1.
What is the InChIKey of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea?
The InChIKey is AAZYQEHYBPUQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c32-25-20(7-4-8-21(25)23-14-19-16-27-12-10-22(19)30-23)18-6-3-5-17(13-18)15-29-26(33)31-24-9-1-2-11-28-24/h1-14,16,30,32H,15H2,(H2,28,29,31,33).
What are the key properties of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea?
1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea has a molecular weight of 435.49 g/mol, XLogP of 5.32, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 23646873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).