1-{4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]pyridin-2-yl}-1H-indole

C31H27N5O — CID 23646995

About 1-{4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]pyridin-2-yl}-1H-indole

1-{4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]pyridin-2-yl}-1H-indole (PubChem CID 23646995) has the molecular formula C31H27N5O and a molecular weight of 485.60 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

• Compound Name: 1-{4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]pyridin-2-yl}-1H-indole
• PubChem CID: 23646995
• Molecular Formula: C31H27N5O
• Molecular Weight: 485.60 g/mol
• Exact Mass: 485.22
• IUPAC Name: (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine
• SMILES: C1=CC=C2C(=C1)C=CN2C3=NC=CC(=C3)/C=C/C4=CC(=CN=C4)OC[C@H](CC5=CNC6=CC=CC=C65)N
• InChI: InChI=1S/C31H27N5O/c32-26(17-25-19-35-29-7-3-2-6-28(25)29)21-37-27-15-23(18-33-20-27)10-9-22-11-13-34-31(16-22)36-14-12-24-5-1-4-8-30(24)36/h1-16,18-20,26,35H,17,21,32H2/b10-9+/t26-/m0/s1
• InChIKey: HJGRQCRBHSDOIH-OGJPMFGRSA-N
• XLogP: 5.30
• TPSA: 81.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: 747

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-{4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]pyridin-2-yl}-1H-indole?

The IUPAC name of 1-{4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]pyridin-2-yl}-1H-indole (CID 23646995) is (2S)-1-(1H-indol-3-yl)-3-[[5-[(E)-2-(2-indol-1-yl-4-pyridinyl)ethenyl]-3-pyridinyl]oxy]propan-2-amine.

What is the SMILES notation for 1-{4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]pyridin-2-yl}-1H-indole?

The canonical SMILES for 1-{4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]pyridin-2-yl}-1H-indole is C1=CC=C2C(=C1)C=CN2C3=NC=CC(=C3)/C=C/C4=CC(=CN=C4)OC[C@H](CC5=CNC6=CC=CC=C65)N.

What is the InChIKey of 1-{4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]pyridin-2-yl}-1H-indole?

The InChIKey is HJGRQCRBHSDOIH-OGJPMFGRSA-N. The full InChI is InChI=1S/C31H27N5O/c32-26(17-25-19-35-29-7-3-2-6-28(25)29)21-37-27-15-23(18-33-20-27)10-9-22-11-13-34-31(16-22)36-14-12-24-5-1-4-8-30(24)36/h1-16,18-20,26,35H,17,21,32H2/b10-9+/t26-/m0/s1.

What are the key properties of 1-{4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]pyridin-2-yl}-1H-indole?

1-{4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]pyridin-2-yl}-1H-indole has a molecular weight of 485.60 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-{4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]pyridin-2-yl}-1H-indole is sourced from PubChem (CID 23646995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).