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

C23H20N4O — CID 23646944

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-3-ylethynyl)-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(C#Cc2cccnc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H20N4O/c24-20(11-19-14-27-23-6-2-1-5-22(19)23)16-28-21-10-18(13-26-15-21)8-7-17-4-3-9-25-12-17/h1-6,9-10,12-15,20,27H,11,16,24H2/t20-/m0/s1
InChIKeyPKRAZUPHRJJDNX-FQEVSTJZSA-N
MW368.44 g/mol
LogP3.31
Rot. Bonds5

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

(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-3-ylethynyl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 23646944) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-3-ylethynyl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-3-ylethynyl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID23646944
Molecular FormulaC23H20N4O
Molecular Weight368.44 g/mol
Exact Mass368.16
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-3-ylethynyl)-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(C#Cc2cccnc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H20N4O/c24-20(11-19-14-27-23-6-2-1-5-22(19)23)16-28-21-10-18(13-26-15-21)8-7-17-4-3-9-25-12-17/h1-6,9-10,12-15,20,27H,11,16,24H2/t20-/m0/s1
InChIKeyPKRAZUPHRJJDNX-FQEVSTJZSA-N
XLogP3.31
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-3-ylethynyl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-3-ylethynyl)-3-pyridinyl]oxy]propan-2-amine (CID 23646944) is (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-3-ylethynyl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-3-ylethynyl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-3-ylethynyl)-3-pyridinyl]oxy]propan-2-amine is N[C@H](COc1cncc(C#Cc2cccnc2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-3-ylethynyl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is PKRAZUPHRJJDNX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20N4O/c24-20(11-19-14-27-23-6-2-1-5-22(19)23)16-28-21-10-18(13-26-15-21)8-7-17-4-3-9-25-12-17/h1-6,9-10,12-15,20,27H,11,16,24H2/t20-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-3-ylethynyl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-3-ylethynyl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 368.44 g/mol, XLogP of 3.31, 5 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-3-ylethynyl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 23646944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).