1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone

C28H31N3O4 — CID 54341948

About 1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone

1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone (PubChem CID 54341948) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone
• PubChem CID: 54341948
• Molecular Formula: C28H31N3O4
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.23
• IUPAC Name: 1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone
• SMILES: CC(=O)c1ccc(Oc2ccc(CC(C)(C)NC[C@H](O)COc3cccc4[nH]ccc34)cc2)nc1
• InChI: InChI=1S/C28H31N3O4/c1-19(32)21-9-12-27(30-16-21)35-23-10-7-20(8-11-23)15-28(2,3)31-17-22(33)18-34-26-6-4-5-25-24(26)13-14-29-25/h4-14,16,22,29,31,33H,15,17-18H2,1-3H3/t22-/m0/s1
• InChIKey: TZOZPVBAWZNUKS-QFIPXVFZSA-N
• XLogP: 4.91
• TPSA: 96.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone?

The IUPAC name of 1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone (CID 54341948) is 1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone is CC(=O)c1ccc(Oc2ccc(CC(C)(C)NC[C@H](O)COc3cccc4[nH]ccc34)cc2)nc1.

What is the InChIKey of 1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone?

The InChIKey is TZOZPVBAWZNUKS-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19(32)21-9-12-27(30-16-21)35-23-10-7-20(8-11-23)15-28(2,3)31-17-22(33)18-34-26-6-4-5-25-24(26)13-14-29-25/h4-14,16,22,29,31,33H,15,17-18H2,1-3H3/t22-/m0/s1.

What are the key properties of 1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone?

1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone has a molecular weight of 473.57 g/mol, XLogP of 4.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone is sourced from PubChem (CID 54341948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).