(2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine

C30H25N5O — CID 23647587

About (2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 23647587) has the molecular formula C30H25N5O and a molecular weight of 471.56 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

• Compound Name: (2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine
• PubChem CID: 23647587
• Molecular Formula: C30H25N5O
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.21
• IUPAC Name: (2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine
• SMILES: N[C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C30H25N5O/c31-26(12-25-17-34-29-4-2-1-3-28(25)29)19-36-27-13-24(15-33-18-27)21-5-6-22-16-35-30(14-23(22)11-21)20-7-9-32-10-8-20/h1-11,13-18,26,34H,12,19,31H2/t26-/m0/s1
• InChIKey: WLJNONUDPIMAJC-SANMLTNESA-N
• XLogP: 5.79
• TPSA: 89.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine?

The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine (CID 23647587) is (2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine.

What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine?

The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine is N[C@H](COc1cncc(-c2ccc3cnc(-c4ccncc4)cc3c2)c1)Cc1c[nH]c2ccccc12.

What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine?

The InChIKey is WLJNONUDPIMAJC-SANMLTNESA-N. The full InChI is InChI=1S/C30H25N5O/c31-26(12-25-17-34-29-4-2-1-3-28(25)29)19-36-27-13-24(15-33-18-27)21-5-6-22-16-35-30(14-23(22)11-21)20-7-9-32-10-8-20/h1-11,13-18,26,34H,12,19,31H2/t26-/m0/s1.

What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine?

(2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 471.56 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(1H-indol-3-yl)-3-[[5-(3-pyridin-4-ylisoquinolin-6-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 23647587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).