(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine

C27H24N4O — CID 23646948

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccccc2-c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H24N4O/c28-22(13-20-16-31-27-8-4-3-7-26(20)27)18-32-23-14-21(15-30-17-23)25-6-2-1-5-24(25)19-9-11-29-12-10-19/h1-12,14-17,22,31H,13,18,28H2/t22-/m0/s1
InChIKeyQZBHXTJIIJOTGG-QFIPXVFZSA-N
MW420.52 g/mol
LogP5.24
Rot. Bonds7

About (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 23646948) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID23646948
Molecular FormulaC27H24N4O
Molecular Weight420.52 g/mol
Exact Mass420.20
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccccc2-c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H24N4O/c28-22(13-20-16-31-27-8-4-3-7-26(20)27)18-32-23-14-21(15-30-17-23)25-6-2-1-5-24(25)19-9-11-29-12-10-19/h1-12,14-17,22,31H,13,18,28H2/t22-/m0/s1
InChIKeyQZBHXTJIIJOTGG-QFIPXVFZSA-N
XLogP5.24
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine (CID 23646948) is (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine is N[C@H](COc1cncc(-c2ccccc2-c2ccncc2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is QZBHXTJIIJOTGG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24N4O/c28-22(13-20-16-31-27-8-4-3-7-26(20)27)18-32-23-14-21(15-30-17-23)25-6-2-1-5-24(25)19-9-11-29-12-10-19/h1-12,14-17,22,31H,13,18,28H2/t22-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 420.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylphenyl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 23646948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).