(2S)-1-(1H-indol-3-yl)-3-[[5-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine

C31H26N4O — CID 23647586

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[5-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H26N4O/c32-27(13-26-18-34-30-9-5-4-8-29(26)30)20-36-28-14-25(16-33-19-28)22-10-11-23-17-35-31(15-24(23)12-22)21-6-2-1-3-7-21/h1-12,14-19,27,34H,13,20,32H2/t27-/m0/s1
InChIKeyXPBYNTVKVYATHN-MHZLTWQESA-N
MW470.58 g/mol
LogP6.39
Rot. Bonds7

About (2S)-1-(1H-indol-3-yl)-3-[[5-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(1H-indol-3-yl)-3-[[5-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 23647586) has the molecular formula C31H26N4O and a molecular weight of 470.58 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[5-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID23647586
Molecular FormulaC31H26N4O
Molecular Weight470.58 g/mol
Exact Mass470.21
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[5-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H26N4O/c32-27(13-26-18-34-30-9-5-4-8-29(26)30)20-36-28-14-25(16-33-19-28)22-10-11-23-17-35-31(15-24(23)12-22)21-6-2-1-3-7-21/h1-12,14-19,27,34H,13,20,32H2/t27-/m0/s1
InChIKeyXPBYNTVKVYATHN-MHZLTWQESA-N
XLogP6.39
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 56.39
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-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine (CID 23647586) is (2S)-1-(1H-indol-3-yl)-3-[[5-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine is N[C@H](COc1cncc(-c2ccc3cnc(-c4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is XPBYNTVKVYATHN-MHZLTWQESA-N. The full InChI is InChI=1S/C31H26N4O/c32-27(13-26-18-34-30-9-5-4-8-29(26)30)20-36-28-14-25(16-33-19-28)22-10-11-23-17-35-31(15-24(23)12-22)21-6-2-1-3-7-21/h1-12,14-19,27,34H,13,20,32H2/t27-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[5-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 470.58 g/mol, XLogP of 6.39, 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-(3-phenylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 23647586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).