3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol

C26H22N4O — CID 174614684

IUPAC3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol
SMILESOc1cccc(Nc2nccc(-c3cn(CCc4ccccc4)c4ccccc34)n2)c1
InChIInChI=1S/C26H22N4O/c31-21-10-6-9-20(17-21)28-26-27-15-13-24(29-26)23-18-30(25-12-5-4-11-22(23)25)16-14-19-7-2-1-3-8-19/h1-13,15,17-18,31H,14,16H2,(H,27,28,29)
InChIKeyYARIQWLHFWOKSR-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.79
Rot. Bonds6

About 3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol

3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol (PubChem CID 174614684) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol
PubChem CID174614684
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol
SMILESOc1cccc(Nc2nccc(-c3cn(CCc4ccccc4)c4ccccc34)n2)c1
InChIInChI=1S/C26H22N4O/c31-21-10-6-9-20(17-21)28-26-27-15-13-24(29-26)23-18-30(25-12-5-4-11-22(23)25)16-14-19-7-2-1-3-8-19/h1-13,15,17-18,31H,14,16H2,(H,27,28,29)
InChIKeyYARIQWLHFWOKSR-UHFFFAOYSA-N
XLogP5.79
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol?
The IUPAC name of 3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol (CID 174614684) is 3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol is Oc1cccc(Nc2nccc(-c3cn(CCc4ccccc4)c4ccccc34)n2)c1.
What is the InChIKey of 3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol?
The InChIKey is YARIQWLHFWOKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O/c31-21-10-6-9-20(17-21)28-26-27-15-13-24(29-26)23-18-30(25-12-5-4-11-22(23)25)16-14-19-7-2-1-3-8-19/h1-13,15,17-18,31H,14,16H2,(H,27,28,29).
What are the key properties of 3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol?
3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol has a molecular weight of 406.49 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 174614684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).